GENERAL INFO
Title:
A-TSInt1c-2c
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23897
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Escofet, Imma
Formula:
C59H64F12AuNO2P
Calculation type:
Geometry optimization Minimum
Method(s):
RBP86 - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(calculation did not converge)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Frozen section
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:
-4167.35316045
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2784
31.7467
36.6222
48.4837
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-391.0919
-251.0897
-107.8314
4.7556
-26.3703
227.9867
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4167.35316045
Eh
Zero-point correction
1.092021
Eh
Thermal correction to Energy
1.169245
Eh
Thermal correction to Enthalpy
1.170189
Eh
Thermal correction to Gibbs Free Energy
0.972337
Eh
Sum of electronic and zero-point Energies
-4166.261139
Eh
Sum of electronic and thermal Energies
-4166.183916
Eh
Sum of electronic and thermal Enthalpies
-4166.182972
Eh
Sum of electronic and thermal Free Energies
-4166.380823
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-159.8154
9.8813
12.4586
16.5710
18.3410
19.5406
20.8378
22.1176
23.7516
25.2725
26.8713
28.3891
31.6187
36.5003
38.6671
41.6533
43.2262
48.3173
54.6478
59.4102
68.0447
70.0831
72.0101
74.1870
78.4622
83.3517
87.0010
90.7159
95.8393
97.4186
97.9505
100.2369
109.0934
112.9187
115.7604
117.0636
120.6542
125.4850
128.9305
131.8889
137.0598
140.4370
146.9217
148.1288
150.1315
153.0489
156.6051
164.9306
165.5879
172.3375
178.1878
182.7913
198.2910
204.0515
213.4636
218.5310
221.9150
234.5513
237.1804
240.0242
241.4761
250.1378
250.9258
254.7646
258.0304
259.0847
263.7848
264.9845
268.2795
270.1937
272.6183
275.5068
279.7258
290.8716
294.2707
299.9183
301.6452
303.7279
306.1273
307.9086
313.4644
313.6338
322.5703
326.6396
330.6817
338.8829
346.5037
348.3244
350.7652
357.0243
361.2364
371.5777
374.4671
377.9344
388.4933
391.8317
395.4689
397.7215
401.2087
405.2793
408.5198
413.1472
420.1448
421.3378
429.0019
432.9180
435.7413
442.7818
444.9497
453.5829
458.4098
474.9675
476.7928
477.2705
484.5649
490.6633
498.6530
505.2368
519.5767
522.9058
524.1368
536.8648
539.0383
541.5964
543.7666
552.0633
561.2688
567.6552
571.9897
572.4614
580.2932
593.3230
599.1597
602.2486
615.2018
619.2649
630.1182
637.6897
645.8079
646.0290
648.9041
649.8552
652.0691
652.5175
680.4536
682.8156
688.0820
693.1293
695.2800
697.7123
706.0578
728.1633
733.1411
736.9176
751.6231
757.5940
759.4755
777.0379
781.8267
782.8720
793.3257
797.3353
798.2753
813.5595
824.5549
832.7051
835.9840
846.3635
857.7526
861.1067
864.1065
867.0404
870.1628
874.0683
889.5973
891.4360
892.8251
900.1678
900.5969
900.9459
903.2816
905.1154
909.1893
918.6335
922.3121
925.7208
931.8979
932.8458
933.6447
935.2763
935.7771
937.4741
942.5583
954.2866
954.3556
960.3264
963.6299
964.2931
966.4489
971.9539
978.4311
980.5464
984.6366
985.3053
987.8185
990.1629
992.1903
1009.4550
1013.7980
1018.5338
1019.0236
1022.0362
1023.2682
1034.0011
1034.4134
1036.7494
1059.4885
1071.2110
1072.4895
1080.0373
1081.3559
1084.9006
1088.1248
1093.1596
1094.4122
1099.7500
1101.5336
1103.9475
1106.3865
1107.0494
1107.1585
1107.9791
1118.6821
1123.0744
1125.0286
1130.3247
1140.8226
1145.3008
1145.8909
1147.8182
1148.5096
1150.5209
1154.5619
1159.5597
1164.9259
1165.3437
1167.5117
1169.3675
1169.5886
1172.6450
1185.8149
1185.9174
1189.5178
1195.0332
1195.9939
1199.2556
1200.6887
1201.1148
1203.9419
1204.8818
1212.4276
1229.5276
1240.3890
1240.5357
1241.0152
1251.1244
1261.6665
1265.2242
1268.7567
1274.1815
1280.8546
1283.2669
1290.1614
1297.4181
1303.7586
1307.4662
1308.3706
1320.0004
1324.2469
1324.4683
1327.0398
1332.4653
1337.2470
1339.9515
1347.3968
1348.7518
1350.5289
1354.5928
1364.4376
1373.2691
1379.2326
1379.7292
1382.0724
1382.5895
1386.2454
1387.0802
1391.9550
1393.6025
1406.6827
1414.2377
1418.0097
1425.2079
1439.1478
1439.9675
1440.7804
1447.3196
1451.2810
1451.6425
1452.9639
1453.3319
1455.1227
1455.2825
1456.6980
1457.0087
1457.0859
1458.3005
1461.4985
1464.1205
1465.0236
1467.4010
1467.7134
1469.0157
1472.4373
1473.1623
1473.7871
1474.7102
1478.0881
1478.8857
1479.8435
1482.9637
1483.7592
1487.8411
1488.3355
1489.1897
1492.1599
1502.9141
1504.4472
1513.3859
1544.1186
1563.5104
1574.7138
1590.2082
1594.0697
1600.7553
1608.1753
1612.4418
1613.9339
1616.8024
1617.3986
1818.1993
2888.9488
2911.8320
2921.2374
2936.3908
2942.7670
2949.0446
2960.9090
2961.8401
2961.9949
2964.4743
2966.4306
2967.8074
2970.6035
2976.4494
2977.4183
2984.8577
2985.8374
2986.6265
2997.4855
2999.9131
3006.2940
3009.5231
3023.0341
3026.8503
3028.9561
3029.3000
3032.8042
3034.6030
3040.6320
3042.6599
3044.3551
3046.4377
3048.5371
3049.9701
3056.6565
3059.0307
3061.9855
3063.1442
3068.9045
3074.4144
3074.7273
3078.4853
3081.0756
3109.8918
3112.5274
3113.7424
3114.0214
3115.8312
3121.0271
3121.2963
3123.7837
3123.8279
3125.7438
3131.5880
3136.2685
3136.6813
3144.1930
3145.8128
3146.4486
3164.4963
3165.5540
3165.5702
3165.7263
3168.8097
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2783
31.7467
36.6222
48.4837
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-391.0917
-251.0893
-107.8313
4.7565
-26.3695
227.9868
Report data
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