GENERAL INFO
Title:
A-Int3a
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23890
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Escofet, Imma
Formula:
C61H60F12AuNO2P
Calculation type:
Geometry optimization Minimum
Method(s):
RBP86 - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
UFF
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4241.19803339
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.8852
29.5031
33.7571
45.0007
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-413.0604
-246.9931
-160.2017
-19.2130
-20.7422
188.5575
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4241.19803338
Eh
Zero-point correction
1.059603
Eh
Thermal correction to Energy
1.137188
Eh
Thermal correction to Enthalpy
1.138133
Eh
Thermal correction to Gibbs Free Energy
0.943583
Eh
Sum of electronic and zero-point Energies
-4240.138430
Eh
Sum of electronic and thermal Energies
-4240.060845
Eh
Sum of electronic and thermal Enthalpies
-4240.059901
Eh
Sum of electronic and thermal Free Energies
-4240.254451
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.8063
16.5955
18.1025
23.5204
24.5970
27.3053
33.1146
35.6133
36.4852
38.1414
38.9198
40.3585
45.2076
45.8222
51.9583
53.0325
57.7666
58.4909
63.0652
66.5214
70.6202
73.5535
74.9072
77.9711
86.1208
86.4464
87.0008
90.7398
95.4857
97.8957
101.0360
107.3205
110.5871
111.8674
113.0488
118.2278
122.5238
128.6397
131.5723
135.0654
140.1285
150.6203
153.0211
155.3582
156.0015
159.8176
163.0966
167.7128
174.4024
176.7887
182.6173
189.2998
198.3900
200.4290
209.6174
215.2540
219.3649
226.1692
240.5069
241.9022
245.6734
248.8021
252.0906
253.4031
255.8996
263.8654
265.9601
270.8857
278.3886
278.5756
280.6054
282.9646
289.9714
294.9970
295.4685
295.5936
302.4190
304.2449
310.5808
311.9426
315.8606
323.0303
337.3496
338.5916
342.3306
343.8186
346.9714
349.3530
350.7757
358.9777
365.7715
373.5466
379.1946
389.8702
391.9698
396.8231
400.1495
403.4394
408.5165
411.6507
414.3564
417.3585
419.0216
423.6241
426.0449
432.1249
441.3082
443.5447
463.8849
468.0061
473.3049
474.3205
475.0379
482.5299
491.8854
503.1965
509.8531
511.4811
514.2277
520.3419
524.2324
528.5025
535.0127
537.4570
541.3544
543.3661
552.9456
571.4927
572.4160
576.7679
580.1453
581.7392
588.7201
598.4843
606.9506
613.1835
616.1628
616.7839
629.2533
633.6548
636.4113
641.7786
643.9723
650.1420
651.4025
657.5306
681.0751
682.1992
687.4679
692.1896
692.6505
696.6066
698.2196
725.6669
732.0800
740.4119
744.1236
749.5256
750.3219
757.4441
778.3243
783.3318
787.0405
799.9974
800.1459
802.4056
816.4473
821.7108
823.4944
827.9516
835.3145
840.4350
847.2551
850.7035
853.8302
857.8407
862.9572
866.0520
885.2170
888.0244
896.2824
901.6876
904.3665
912.7021
918.6213
925.6178
926.8444
930.4202
931.5807
933.5690
936.1472
939.5971
944.0697
946.9462
947.5226
948.5474
955.9196
957.7962
959.6540
965.5419
965.9240
971.4141
985.7501
986.2732
988.9056
991.7721
994.2683
996.0472
1014.3550
1019.5987
1021.2466
1025.5370
1025.9464
1029.8286
1030.8678
1031.6010
1035.3746
1047.4990
1054.1579
1072.1426
1075.7419
1078.3493
1079.0842
1085.5796
1088.7056
1089.0472
1090.6071
1099.6978
1100.1224
1100.5831
1105.2345
1107.0309
1111.3844
1113.1980
1124.6158
1126.5635
1129.9756
1133.8683
1137.4207
1140.8467
1141.0349
1141.4286
1147.0424
1163.6724
1165.6428
1168.3787
1169.0328
1173.8908
1174.2499
1175.0086
1183.0065
1185.5439
1187.0595
1189.5002
1189.9308
1196.2632
1197.7949
1201.6953
1202.9965
1207.7631
1213.8689
1237.4278
1238.6446
1244.8223
1248.1472
1251.7016
1254.0616
1266.3203
1268.7514
1275.9732
1279.2029
1286.8388
1293.6910
1294.3382
1302.8691
1311.5604
1312.1113
1321.2052
1326.1371
1327.8051
1331.7832
1336.8454
1350.6525
1351.0560
1354.6122
1359.4186
1373.2376
1375.1125
1379.4398
1380.0030
1382.2638
1382.8288
1384.6736
1391.3016
1392.5216
1399.0465
1409.5452
1417.4472
1417.8304
1424.4902
1437.9528
1441.6995
1444.2413
1446.3491
1450.7103
1451.4499
1452.5698
1454.4687
1457.9793
1459.9672
1460.2024
1461.2689
1462.7958
1463.3252
1464.7367
1465.2989
1466.6578
1466.8175
1467.4103
1467.5956
1468.3633
1471.0159
1473.9247
1474.2689
1477.3014
1479.9528
1482.4181
1483.5382
1485.4583
1490.1427
1491.2184
1498.2849
1505.0615
1508.0427
1554.2865
1565.4552
1566.0511
1573.9286
1590.1239
1595.6039
1600.6508
1602.6510
1608.7971
1610.0628
1611.9921
1616.6937
1686.3207
2072.1055
2919.8622
2946.5496
2950.7679
2953.2653
2956.2238
2958.2751
2961.4696
2964.4159
2967.1628
2973.7325
2976.8734
2977.6762
2979.7226
2998.2923
3004.3522
3007.0196
3008.8438
3010.7127
3018.3423
3027.9264
3029.3740
3032.7625
3035.4354
3039.5485
3040.0516
3047.4743
3047.7276
3047.9506
3050.4318
3052.8142
3055.1617
3058.5199
3061.4175
3071.0084
3080.7679
3081.2737
3091.7286
3102.5362
3103.2986
3115.5340
3116.6652
3119.0913
3121.4545
3132.1848
3132.7642
3133.1885
3134.4507
3137.9554
3138.4385
3142.1788
3142.6094
3146.4896
3151.6129
3155.5773
3155.6222
3156.3408
3159.4082
3161.8187
3170.8533
3178.1091
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.8852
29.5030
33.7571
45.0007
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-413.0603
-246.9937
-160.2021
-19.2132
-20.7424
188.5573
Report data
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