GENERAL INFO
Title:
Dimer-SCN-singlet
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/27249
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Fondevila, Adiran J. De Aguirre
Formula:
C44H48Fe2N12S2
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:
2 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3406.12992422
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-14.6329
26.4059
-66.1431
72.7070
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-179.7041
-152.0250
-123.9320
-144.3294
167.0447
-226.5042
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3406.12992422
Eh
Zero-point correction
0.885475
Eh
Thermal correction to Energy
0.936338
Eh
Thermal correction to Enthalpy
0.937282
Eh
Thermal correction to Gibbs Free Energy
0.802545
Eh
Sum of electronic and zero-point Energies
-3405.244450
Eh
Sum of electronic and thermal Energies
-3405.193586
Eh
Sum of electronic and thermal Enthalpies
-3405.192642
Eh
Sum of electronic and thermal Free Energies
-3405.327379
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-9.0829
17.9593
23.2865
29.9543
31.9366
34.4647
35.0234
42.9048
46.6473
49.4086
57.0457
61.2765
65.8214
79.1273
86.3061
96.0957
100.0061
102.4225
110.2887
111.8746
116.8969
122.3117
130.7383
140.6363
146.1102
159.1024
166.4504
172.3084
174.1407
194.2136
197.0165
203.3934
205.9063
216.5413
223.9438
226.8096
233.4992
241.0362
245.1425
247.3869
250.0881
259.7788
262.6851
264.1477
272.5861
280.0843
294.2626
314.5592
321.3286
326.3391
341.0049
341.3807
351.8884
355.0236
361.9331
388.2800
403.3711
404.0779
412.5980
416.5822
420.4362
428.3521
432.9706
435.4951
438.5341
441.8581
444.0260
446.5029
448.7259
450.1965
457.1295
459.8707
466.3374
472.8572
477.0344
479.8133
482.0198
485.5494
488.2737
493.4671
502.2923
502.8197
511.4557
512.9599
520.4742
540.7378
559.8632
565.5692
599.8842
611.2422
630.9769
633.0335
635.9427
639.2475
640.6600
654.9564
655.8710
658.9821
666.4671
672.0128
705.9687
716.2549
732.0985
735.3493
748.2801
749.9420
754.8551
767.9902
769.0228
773.5014
775.7398
778.9002
778.9832
786.8741
792.6002
798.0579
806.4772
834.4666
836.5906
844.9487
849.6590
855.1423
858.3352
867.2639
867.7937
869.0593
874.2651
885.6383
899.1305
899.7522
901.7971
902.2958
905.1317
935.9815
951.4297
954.9446
967.2657
969.1260
970.6384
975.8051
976.2314
981.2543
984.7157
988.7981
991.7712
997.0158
1002.4621
1011.5233
1015.9068
1017.4587
1022.0998
1022.7452
1024.2298
1024.5683
1026.6199
1031.5866
1034.5413
1035.2536
1037.8909
1046.5683
1049.8505
1058.8439
1064.3049
1064.8242
1074.0888
1078.2659
1079.3238
1081.6926
1083.9952
1096.1331
1097.3675
1124.6053
1127.2208
1128.7756
1130.5840
1132.4657
1133.4301
1134.0804
1135.0804
1139.4453
1160.0951
1172.6771
1175.1520
1177.0050
1177.1288
1177.4157
1178.2082
1187.4298
1190.9928
1198.4115
1211.7315
1236.3769
1237.9674
1248.2350
1248.7391
1253.5163
1256.5352
1260.5721
1265.7302
1266.8902
1279.7265
1292.5996
1300.3874
1300.9958
1303.2211
1306.0565
1309.3366
1309.4388
1311.9861
1316.8457
1318.7470
1322.7685
1323.7262
1328.0268
1332.4617
1339.1822
1341.5382
1341.7138
1343.0617
1348.2565
1367.2599
1377.4839
1385.6009
1393.1466
1395.0638
1401.6563
1402.7857
1407.9234
1415.9111
1425.7814
1425.8297
1436.5736
1455.8309
1478.2448
1481.9561
1482.0765
1482.7284
1485.4470
1490.6559
1493.3274
1499.1626
1499.6730
1500.8911
1505.6138
1510.9299
1513.7512
1514.3683
1517.5484
1519.2999
1522.0828
1524.3138
1527.4758
1532.9447
1536.5821
1543.0205
1571.9390
1609.0900
1617.5381
1618.8574
1622.4302
1633.0922
1649.0500
1658.1668
1658.4248
1660.3478
1682.9635
1684.9171
1754.1597
2216.8236
2232.7605
2996.6551
3064.0297
3070.5390
3077.5580
3079.5232
3080.3167
3085.1247
3088.4558
3093.2745
3098.2171
3118.2864
3119.3955
3121.8836
3125.2235
3127.5519
3129.1121
3130.1747
3140.6713
3141.1610
3143.7304
3145.5531
3146.5969
3148.7877
3157.0430
3161.8522
3195.6830
3201.5251
3214.2697
3215.1219
3215.3775
3216.0570
3225.1541
3225.3474
3225.9212
3227.6055
3229.5048
3232.4031
3235.1728
3235.2788
3235.5202
3235.9209
3240.2248
3246.3916
3249.7145
3253.2030
3259.6084
3265.1265
3265.8409
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-14.6329
26.4059
-66.1431
72.7070
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-179.7041
-152.0250
-123.9320
-144.3294
167.0447
-226.5042
Report data
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