GENERAL INFO
Title:
/C60ACET/OPTFREQ A8_56
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/895
Program:
Gaussian 09 AM64L-G09RevD.01
Author:
Artigas, Albert
Formula:
C 82 H 19 Cl 1 P 1 Rh 1
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3
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:
-4048.23111339
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.3082
2.8470
3.6199
6.3063
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-479.5161
-496.8858
-501.9869
12.1853
18.8625
-10.0131
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4048.23111339
Eh
Zero-point correction
0.721253
Eh
Thermal correction to Energy
0.766359
Eh
Thermal correction to Enthalpy
0.767303
Eh
Thermal correction to Gibbs Free Energy
0.646105
Eh
Sum of electronic and zero-point Energies
-4047.509861
Eh
Sum of electronic and thermal Energies
-4047.464754
Eh
Sum of electronic and thermal Enthalpies
-4047.463810
Eh
Sum of electronic and thermal Free Energies
-4047.585008
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.1937
16.1516
19.2670
27.7390
35.0610
39.1372
52.3018
56.9187
68.4951
75.4838
88.9308
93.1182
99.1736
111.7598
117.9819
149.2558
167.4210
190.7132
198.4211
214.7611
235.4191
247.6957
249.6044
251.6483
254.5907
257.9621
262.9834
268.6330
279.0065
311.7276
317.2208
319.6721
332.3691
340.5970
344.7603
346.4618
352.8957
359.8151
388.3581
396.7737
398.5308
404.9614
407.6878
410.8393
411.9020
417.1886
419.8460
422.5894
424.4625
430.1026
430.6847
436.5009
441.0885
445.4315
461.5547
465.3763
471.9596
481.8807
484.3128
485.4936
494.9178
496.4900
504.7930
520.2722
523.4309
527.0539
528.0930
528.5464
535.5486
536.6048
538.5314
540.0523
554.3284
556.9377
559.5618
560.6684
565.0668
566.2768
568.4341
572.4328
581.4567
585.4822
587.0170
588.5075
596.9026
606.4265
607.7837
627.0689
628.0748
629.6028
630.0414
668.3597
671.9318
676.9793
677.2890
686.1435
694.5493
705.7769
707.2526
709.7349
710.9981
712.6946
713.8408
716.3028
716.6812
716.9008
720.3586
721.0141
721.7811
722.5196
735.1591
735.8300
736.8989
740.3796
742.7759
748.7402
750.3764
752.3324
753.2603
754.4190
755.6841
757.4778
759.4343
759.7179
759.8155
760.6039
762.1146
764.1702
764.5782
768.4835
768.8105
772.1896
776.2888
777.3956
787.0382
796.9448
800.2185
809.0774
810.6064
811.6105
826.0822
834.4738
839.2195
849.1674
858.6895
871.3931
875.0131
880.0416
898.4899
911.3426
939.6308
945.6089
956.8199
959.0052
965.1693
968.7775
973.0719
977.8462
988.6924
989.3625
994.1202
995.0927
998.7462
1003.1668
1011.1543
1011.7057
1013.8929
1014.3893
1017.0786
1017.3669
1021.0235
1025.5114
1030.1959
1038.8303
1048.4871
1048.6987
1049.7404
1067.1307
1085.0061
1089.1227
1104.2460
1104.7711
1106.3299
1110.0654
1111.8656
1112.2108
1114.1975
1115.3567
1116.1531
1123.6289
1127.3131
1133.1512
1143.6520
1177.4417
1179.4877
1182.1758
1182.5177
1183.5507
1184.9567
1195.2918
1201.1457
1209.9167
1210.9717
1212.6376
1213.9070
1217.7538
1218.9396
1229.0990
1237.3004
1238.5012
1245.6572
1255.2920
1263.3012
1265.7548
1272.8237
1283.3784
1288.6224
1297.3725
1301.1144
1317.1185
1318.2076
1324.7766
1325.9315
1329.2146
1331.4805
1333.5603
1334.4277
1339.3456
1342.1105
1345.8222
1348.9391
1354.2212
1355.0743
1356.2697
1359.6635
1359.9993
1365.3462
1371.0242
1372.1333
1373.1894
1377.5333
1390.0665
1400.2158
1410.8895
1449.5229
1450.5901
1453.1250
1458.5720
1459.4428
1459.8384
1463.5779
1464.3113
1465.5840
1465.8596
1469.4532
1470.4037
1471.5331
1490.9458
1496.7445
1502.6398
1509.5560
1510.3486
1512.5573
1514.4771
1530.0828
1544.8084
1546.1358
1556.0434
1560.0415
1564.7439
1590.8916
1591.6377
1599.3950
1605.3096
1606.8110
1610.7590
1612.3254
1612.9971
1614.6089
1620.1175
1623.5187
1625.0924
1625.1274
1626.6389
1638.1757
1638.5957
1639.7644
3170.5407
3171.6091
3172.3686
3173.4342
3176.5069
3178.0536
3182.8911
3184.7297
3186.4476
3187.5673
3193.5737
3193.9583
3194.6501
3198.6265
3200.8588
3202.0852
3203.1981
3206.4102
3208.4682
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.3082
2.8471
3.6199
6.3064
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-479.5160
-496.8859
-501.9869
12.1851
18.8625
-10.0132
Report data
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