GENERAL INFO
Title:
A-Int2a
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23900
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]
(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:
-4167.38032723
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.5916
34.7532
35.0504
49.6747
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-433.6875
-144.1724
-112.5016
-39.0464
-45.4785
262.7412
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4167.38032723
Eh
Zero-point correction
1.094076
Eh
Thermal correction to Energy
1.170870
Eh
Thermal correction to Enthalpy
1.171814
Eh
Thermal correction to Gibbs Free Energy
0.979223
Eh
Sum of electronic and zero-point Energies
-4166.286251
Eh
Sum of electronic and thermal Energies
-4166.209457
Eh
Sum of electronic and thermal Enthalpies
-4166.208513
Eh
Sum of electronic and thermal Free Energies
-4166.401105
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.8186
14.2856
21.2658
22.1792
24.9545
30.7993
32.3541
33.2522
39.8113
41.5809
43.2803
45.9802
48.5475
51.5823
52.0243
54.7154
58.1297
60.8451
65.2297
67.8163
70.7332
72.0349
75.4681
81.2170
85.6703
90.0087
93.0013
94.0819
97.9520
101.7935
106.9358
108.4946
109.9170
113.5623
114.8001
117.0371
119.9301
122.1576
125.6671
134.3027
135.4859
141.3684
150.9662
155.8698
157.5682
162.2683
167.9710
170.5211
175.5712
185.1807
192.9115
195.8423
201.0804
211.8181
214.9942
217.8502
221.8612
225.4862
230.4400
239.8486
243.3380
244.0856
248.7306
253.0159
254.8452
257.2321
261.8707
270.0176
271.0452
274.2732
279.5726
280.7589
284.5250
289.6875
293.7738
296.5180
304.3488
305.6528
307.9144
314.4104
321.5859
323.9698
324.4185
331.7865
332.6991
337.1596
343.0534
352.8684
358.7590
371.7898
375.8930
383.9998
385.9727
391.4352
397.3145
399.8297
407.7510
408.4322
408.7369
414.3666
417.3906
425.5293
426.6543
428.8198
432.7320
436.4418
442.7256
456.3595
470.8042
473.5386
474.6908
475.1429
483.6636
485.7920
489.1927
501.6825
509.1290
513.1977
517.7675
531.7981
534.8418
537.6101
541.6765
549.0124
564.6397
568.7875
573.3706
578.7755
585.3974
593.1950
597.2575
607.7908
615.8637
624.0252
628.5637
638.2651
638.7996
641.6458
649.2519
649.8178
650.5566
662.9073
666.6987
685.6871
687.0580
690.8706
694.2342
697.1149
705.9364
707.3946
714.4832
726.6776
733.1467
749.2885
755.6482
758.2116
771.0705
784.4736
797.9523
799.7914
800.5050
811.5767
814.4122
821.5908
827.0319
831.5610
845.3055
859.3716
860.1983
862.8376
865.3238
871.0549
881.3159
888.2279
896.8645
904.5679
907.2893
909.9711
913.7216
916.0464
916.8945
919.8796
924.0145
927.0597
928.3335
929.5455
929.8832
933.7352
937.0686
939.5536
942.4843
946.7476
952.1266
956.8635
958.7313
960.0170
963.4928
968.2106
970.0801
977.6198
980.7342
983.5596
985.1620
985.3640
990.5849
993.5317
1013.3845
1014.0121
1015.5763
1019.0994
1022.4193
1027.0968
1029.5766
1030.8910
1033.9371
1043.9473
1050.9365
1058.7820
1060.0659
1066.9049
1074.0737
1078.0837
1082.4873
1087.1124
1087.5462
1089.8202
1092.4055
1095.1950
1097.2728
1101.1750
1109.2735
1111.6546
1113.2058
1116.4111
1118.9787
1126.4428
1129.5914
1139.5551
1143.1042
1149.1915
1151.3864
1158.2883
1160.3632
1160.7576
1163.7165
1170.4202
1171.4958
1172.6426
1174.7038
1183.5094
1184.7252
1186.3732
1186.7724
1190.0617
1192.4464
1195.0852
1200.7463
1203.8941
1206.0618
1207.7718
1214.1311
1226.8655
1236.2321
1239.4465
1239.8040
1243.3043
1249.3160
1255.7014
1258.8304
1271.1972
1280.2822
1288.3382
1288.9979
1289.3767
1298.1027
1299.1935
1303.3796
1307.2063
1307.4661
1316.6121
1320.4695
1321.0452
1324.1436
1338.2933
1345.6286
1346.9436
1347.9407
1358.8166
1368.5026
1376.8561
1377.1632
1377.7936
1379.2386
1379.6351
1380.0555
1382.5443
1384.4328
1401.8345
1403.1731
1407.7064
1409.5224
1416.1963
1423.1892
1424.2076
1435.8840
1439.2415
1444.6807
1447.4757
1447.7277
1449.4529
1450.8509
1451.4344
1453.5514
1455.6565
1456.5617
1459.6288
1459.9801
1460.7235
1461.0887
1461.8178
1462.8859
1465.0172
1466.2819
1468.5058
1473.0146
1473.9706
1475.6433
1476.8938
1477.1911
1480.1398
1482.8284
1484.4097
1484.7694
1485.0103
1486.3690
1490.1394
1495.0656
1502.3833
1504.5480
1504.8017
1558.6404
1565.9249
1567.8936
1591.4367
1593.0417
1606.3041
1609.8690
1611.2555
1612.4464
1615.6238
2855.6674
2872.6915
2907.8344
2913.5385
2937.7859
2956.6976
2962.9045
2964.9003
2967.3792
2969.7231
2972.9656
2976.0099
2976.5726
2977.8214
2984.9655
2986.6450
2999.8588
3003.5945
3004.0926
3005.6800
3019.8363
3026.1282
3033.2274
3034.1046
3036.9702
3039.3868
3043.1829
3043.9578
3045.4449
3046.2077
3049.8059
3050.4976
3053.4170
3061.6187
3064.7637
3064.8105
3065.7252
3071.4814
3076.4642
3081.0384
3082.6747
3083.7066
3096.5799
3105.9509
3108.8340
3109.8116
3117.1907
3124.7703
3125.1971
3127.2251
3132.3037
3133.4433
3138.1474
3139.2660
3139.9589
3144.4162
3147.4397
3148.1490
3148.6222
3158.5497
3166.7866
3170.5533
3179.9684
3183.0026
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.5916
34.7532
35.0504
49.6747
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-433.6874
-144.1719
-112.5016
-39.0465
-45.4785
262.7412
Report data
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