GENERAL INFO
Title:
Compound3_1Li
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/4162
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
montilla, marc
Formula:
C60H76ClLiN4Ti
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3(BJ)
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3866.99685704
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5345
-1.5323
-1.4159
3.2828
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-407.5264
-419.8090
-421.1615
-5.8991
12.4746
-4.4541
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3866.99685704
Eh
Zero-point correction
1.226365
Eh
Thermal correction to Energy
1.295863
Eh
Thermal correction to Enthalpy
1.296807
Eh
Thermal correction to Gibbs Free Energy
1.123775
Eh
Sum of electronic and zero-point Energies
-3865.770492
Eh
Sum of electronic and thermal Energies
-3865.700994
Eh
Sum of electronic and thermal Enthalpies
-3865.700050
Eh
Sum of electronic and thermal Free Energies
-3865.873082
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.6940
24.2637
25.3311
29.0829
35.0205
35.5700
40.4899
46.8162
47.7261
50.1251
53.1953
56.4853
58.1634
59.4453
67.7082
68.1946
71.2482
74.0705
76.6439
77.9420
84.5843
90.1577
92.3339
96.7969
99.9069
103.8859
107.0825
113.1869
115.3589
119.4305
123.6133
130.2996
134.7415
137.2966
139.0671
144.0634
147.6197
150.4114
153.7626
161.2502
164.4323
170.9737
188.1224
198.7253
204.9575
206.9001
215.7770
230.0721
231.6756
233.2574
233.9444
234.2565
242.2406
245.5727
250.5960
252.0610
255.7425
258.1371
259.2542
262.6573
266.2237
267.3427
270.4249
273.1941
274.5633
277.1938
278.0606
278.7539
282.1235
287.4890
289.0106
294.4150
298.4646
305.3223
307.8649
312.5216
315.5948
317.0327
320.1549
322.3454
326.3312
337.1486
337.4679
339.4817
356.8101
370.4824
374.3744
409.0633
411.5439
418.4694
426.0957
428.9879
433.4539
439.2772
442.2901
445.1307
448.5694
450.7933
457.7200
461.1063
471.7062
474.8411
491.0072
503.0447
509.2450
523.1588
528.9005
539.3541
549.4739
550.0787
556.1735
563.8167
566.5692
570.5438
577.5055
578.9443
585.1855
586.3891
589.3718
604.3387
613.0730
613.9857
618.4980
626.5050
636.0973
638.0485
643.2669
647.1238
648.8451
659.4767
661.8608
713.8106
721.9458
728.4740
736.7376
751.3238
766.2625
767.0585
768.7142
775.3198
783.3087
784.6843
811.2795
815.7524
818.7207
820.0630
820.9723
821.9538
825.2103
825.9854
827.3097
861.0043
873.2684
875.2615
880.3996
882.1827
885.1705
888.9171
894.6094
898.5222
901.8098
904.9925
922.3405
924.7221
926.0189
926.8736
927.7293
928.4365
930.3032
930.9430
931.7418
932.3913
933.6120
935.3357
935.5128
936.0687
938.0710
947.6936
950.2358
954.6591
957.9508
960.2910
962.2987
962.7571
962.8587
963.8164
964.3946
966.0123
968.4742
969.2216
969.4999
977.9382
995.1534
1000.7100
1002.5424
1005.2074
1008.4307
1062.5663
1064.0203
1064.5838
1065.7474
1068.6255
1071.0189
1073.2403
1078.7295
1080.2819
1080.9237
1104.3253
1113.7504
1114.7986
1119.3404
1121.9675
1129.2582
1129.5902
1131.1359
1132.6284
1133.4831
1134.3195
1135.1602
1138.1767
1140.9131
1155.0598
1160.8587
1161.5964
1165.9588
1166.7488
1169.2932
1177.0521
1177.2173
1179.0508
1180.4133
1196.1839
1197.4336
1197.5521
1199.3032
1200.8089
1209.1658
1216.1584
1229.0602
1257.3679
1263.0535
1270.8037
1272.4079
1274.7917
1275.1321
1277.0790
1277.3704
1284.7077
1298.5316
1309.5398
1311.4819
1312.9028
1313.7649
1318.9875
1323.1307
1334.5662
1335.0672
1335.8789
1336.1839
1337.9539
1341.9750
1344.9294
1347.5171
1351.3049
1359.3542
1359.5836
1362.9356
1365.5562
1373.7197
1375.2885
1379.6255
1381.1795
1383.2039
1383.5059
1384.4332
1384.9520
1385.9612
1386.7821
1389.1147
1390.0138
1393.3388
1396.9040
1400.4061
1400.7267
1402.8018
1403.0329
1403.8461
1404.2157
1404.3457
1407.8843
1420.7813
1452.7326
1456.3566
1456.6917
1457.6852
1457.8922
1458.1727
1459.2681
1460.2655
1461.4385
1461.8144
1462.3613
1463.1844
1464.1233
1464.7625
1465.7257
1470.4279
1472.1345
1473.0487
1473.7559
1473.8323
1474.9243
1475.8326
1476.4775
1476.6740
1477.6658
1478.1609
1479.0463
1479.5299
1481.3626
1482.3200
1482.9348
1483.9725
1488.3913
1489.0678
1489.8355
1493.8578
1497.5540
1498.1609
1504.9047
1505.3307
1506.8275
1507.2193
1516.6638
1557.0064
1581.3121
1589.1859
1606.6076
1626.2901
1634.3173
1636.5201
1639.4571
1641.1107
1647.6849
1650.4486
1650.8269
1651.2665
3006.0074
3010.4265
3021.9811
3023.0319
3024.7731
3027.5443
3028.2350
3029.4750
3030.1254
3030.3128
3030.5962
3031.2745
3032.8725
3034.3360
3036.3909
3036.5269
3076.4211
3078.1118
3081.6638
3084.8419
3095.3175
3098.5318
3099.3850
3101.1423
3101.5628
3101.8624
3102.0361
3102.1675
3102.2449
3103.3947
3104.0924
3105.5061
3107.9320
3108.3976
3109.8632
3110.5438
3111.0406
3112.0081
3112.7530
3115.1115
3118.0502
3119.2866
3123.2492
3123.7213
3125.2599
3128.1828
3130.3610
3131.7686
3132.2928
3134.7850
3136.0119
3136.8373
3136.9840
3137.7569
3140.4675
3160.3167
3170.6029
3173.2816
3173.2969
3175.6560
3178.8779
3185.7871
3187.4924
3188.9205
3191.2561
3192.8804
3199.9561
3200.8356
3205.1839
3206.3200
3207.1737
3213.7874
3217.8975
3224.9497
3233.2541
3250.6161
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5345
-1.5323
-1.4159
3.2828
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-407.5265
-419.8090
-421.1614
-5.8991
12.4746
-4.4541
Report data
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