GENERAL INFO
Title:
Compound4_2Li
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/4167
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
montilla, marc
Formula:
C48H52ClLi2N4Ti
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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3402.91626469
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5605
-2.5364
4.2553
4.9855
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-266.7390
-287.1689
-293.8581
14.8137
-2.8065
-4.8287
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3402.91626469
Eh
Zero-point correction
0.882708
Eh
Thermal correction to Energy
0.940231
Eh
Thermal correction to Enthalpy
0.941175
Eh
Thermal correction to Gibbs Free Energy
0.788973
Eh
Sum of electronic and zero-point Energies
-3402.033557
Eh
Sum of electronic and thermal Energies
-3401.976034
Eh
Sum of electronic and thermal Enthalpies
-3401.975090
Eh
Sum of electronic and thermal Free Energies
-3402.127292
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.8506
15.2030
19.3769
25.0462
26.0391
28.8521
35.9024
36.9464
43.6042
46.0997
50.0335
58.9290
63.1972
71.1556
79.1406
80.9067
85.8031
91.0765
97.5624
98.4232
101.3720
106.8608
114.3147
119.9719
123.0915
128.0197
132.6162
137.2012
137.7615
141.8262
145.4738
147.8784
152.6947
156.7069
166.9887
168.3216
180.7130
190.1318
191.8006
194.9932
197.2161
198.2105
201.4721
205.6172
231.1538
233.9360
236.2789
239.4696
243.8045
253.5955
258.7207
260.9975
272.1316
280.2685
281.3899
283.1063
284.0388
287.1624
299.2270
311.9127
319.1831
320.7930
332.2375
333.0158
337.5344
361.8625
364.3358
371.3387
379.6301
383.0770
386.4645
389.8998
405.0378
429.9863
446.2329
453.8541
461.5321
470.7291
502.9607
505.5584
513.9899
516.0430
516.6812
522.1206
523.9513
526.0630
526.4183
528.5198
530.6607
537.0253
549.3445
555.6348
561.8756
564.9526
575.3898
577.3593
578.2474
582.1670
583.5386
585.5661
588.8275
593.1717
599.6814
605.3742
611.8200
618.8429
633.0754
636.5951
657.7052
668.0136
735.4501
746.3990
751.1655
756.1977
760.3507
760.8565
803.5111
829.5009
837.1219
846.4796
852.6024
858.7652
866.9874
883.5382
885.9414
887.1136
887.8570
890.2275
896.0420
914.4484
915.9600
917.2032
918.1223
919.3871
922.1385
932.8705
937.6124
952.5622
954.3211
954.9971
957.4552
975.9233
977.6854
978.5165
983.5397
984.7409
985.3630
1006.1807
1018.1236
1021.6130
1022.7251
1023.3753
1026.9920
1029.6199
1030.8365
1032.4066
1041.9630
1042.1347
1042.7088
1043.2446
1046.5910
1048.5101
1049.6798
1050.3196
1051.1391
1051.3194
1052.4296
1052.9813
1053.2084
1054.3262
1054.9124
1055.2755
1058.8420
1068.7326
1102.7965
1121.6618
1148.4128
1166.4342
1172.8876
1175.8215
1177.5002
1178.5497
1212.0129
1213.9980
1235.0152
1255.4967
1264.7148
1267.0702
1267.2986
1267.5702
1278.2976
1292.1190
1321.3259
1323.3474
1325.7158
1326.8453
1342.4890
1344.5276
1347.3251
1348.7990
1349.3945
1356.1963
1359.3289
1380.1812
1383.0249
1384.7655
1393.7898
1395.3814
1396.7752
1397.7454
1398.3865
1398.6328
1400.7221
1403.5615
1405.9294
1406.9745
1411.2497
1417.4867
1433.4458
1434.8451
1435.5461
1436.9922
1443.3115
1445.6876
1447.3329
1451.9695
1452.9762
1455.8214
1456.7988
1457.1993
1457.8926
1457.9501
1458.3569
1458.8291
1459.9013
1462.7577
1464.0090
1465.0788
1466.0868
1467.8066
1468.4594
1469.4413
1471.7647
1485.2016
1492.1090
1492.7512
1494.3714
1496.0795
1498.2342
1512.0663
1512.8410
1513.5087
1516.9735
1550.0035
1577.1393
1600.8819
1607.4024
1613.1301
1622.4580
1629.0069
1633.1319
1636.9901
1664.5858
1667.4818
1668.6820
1670.8942
2958.1554
3008.7854
3023.4802
3029.6030
3030.9049
3033.4940
3035.4737
3036.2625
3037.7675
3037.9687
3039.8024
3045.7806
3088.9633
3095.1435
3096.0354
3097.1042
3097.3092
3102.8747
3106.0010
3106.3722
3106.7235
3108.0156
3111.3381
3112.7095
3130.1844
3130.4690
3132.5657
3134.9414
3135.0067
3136.7179
3138.5948
3138.7731
3139.6222
3140.5710
3141.4994
3149.3975
3162.2647
3165.2641
3168.4762
3170.8994
3172.0169
3174.3339
3175.0327
3175.3132
3199.1158
3205.8495
3206.3471
3212.6075
3212.9007
3218.3101
3222.6833
3238.7403
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5605
-2.5364
4.2553
4.9855
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-266.7389
-287.1688
-293.8581
14.8136
-2.8065
-4.8286
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