GENERAL INFO
Title:
/GeomOpt_PBEPBE M71
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199941
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C38H43Cl2NRu
Calculation type:
Geometry optimization Minimum
Method(s):
RHF RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
UAHF
Solvent
Chloroform
Eps= 4.711300
Eps(inf)= 2.090627
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2531.36316601
Eh
Energy
Value
Units
HF
-2531.363166
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.49791575
Eh
Energy
Value
Units
HF
-2541.4979157
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.49791575
Eh
Energy
Value
Units
HF
-2541.4979157
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.49790423
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.49790423
Eh
Zero-point correction
0.682497
Eh
Thermal correction to Energy
0.724807
Eh
Thermal correction to Enthalpy
0.725751
Eh
Thermal correction to Gibbs Free Energy
0.609709
Eh
Sum of electronic and zero-point Energies
-2540.815407
Eh
Sum of electronic and thermal Energies
-2540.773097
Eh
Sum of electronic and thermal Enthalpies
-2540.772153
Eh
Sum of electronic and thermal Free Energies
-2540.888196
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-184.9456
28.3115
30.8560
31.9970
41.5119
41.7970
48.4155
56.4501
67.8799
75.9337
80.4373
85.9174
91.4313
96.9785
101.8552
108.5612
116.7234
132.8372
134.7565
141.1621
147.8786
149.0232
151.2560
160.6463
166.1257
175.1066
179.6039
186.0768
190.1813
212.7458
218.6610
221.8495
227.7906
241.3113
249.1400
256.1813
257.2707
259.9282
262.7122
281.7650
289.7046
293.4666
303.5049
309.5087
313.1880
316.0984
336.4660
345.4207
359.5492
375.0902
398.5897
402.4526
415.9792
418.6247
425.0801
433.6873
445.3741
450.2782
464.7768
488.8922
492.5237
511.9845
521.6081
535.6212
557.2638
563.5122
565.9059
576.7983
586.3615
602.6462
606.8329
607.7641
608.5731
623.2419
660.3485
683.6268
685.2314
692.0794
694.4232
700.3654
712.1962
736.6222
746.9405
750.4529
754.7316
755.2811
758.0730
762.5903
776.4919
785.6281
805.3078
822.2737
822.7762
829.7363
834.6199
859.1283
874.0214
877.8337
880.9270
883.4156
890.6954
894.5152
896.0121
907.8737
910.5537
917.6093
939.8457
941.0767
948.2059
948.5222
952.9197
956.5803
961.5218
962.7868
968.4070
969.1715
969.3543
974.3521
977.1186
980.4586
982.0350
983.5671
990.3205
1014.5712
1019.3496
1020.0305
1024.6985
1029.5765
1030.0222
1041.8274
1045.7305
1049.7004
1054.8138
1067.7132
1069.6013
1076.3414
1095.7045
1113.1278
1124.5920
1124.7240
1125.9162
1129.9937
1136.3655
1141.9650
1144.5859
1147.9073
1152.3182
1159.7428
1173.5872
1181.8914
1184.3492
1193.3415
1208.9293
1215.2019
1226.4112
1232.0856
1241.6707
1243.9295
1247.1953
1279.6423
1281.0410
1284.3554
1286.8451
1287.6561
1300.1801
1317.5478
1324.0067
1329.6625
1334.3733
1335.0035
1337.9376
1353.1315
1365.8609
1367.4882
1370.6209
1371.0858
1376.6468
1381.8119
1388.5927
1393.0331
1395.1977
1400.1660
1403.9979
1406.1887
1406.8122
1414.3836
1416.8764
1417.2057
1423.4855
1424.3006
1425.5950
1426.5719
1432.4006
1446.8028
1450.4248
1460.5101
1473.2792
1473.3361
1572.6016
1584.3947
1586.4079
1591.7328
1592.0770
1596.5492
1603.5863
1609.2407
2204.3172
2737.6226
2794.9103
2899.1676
2933.3357
2947.1171
2949.2007
2953.0023
2955.8791
2958.4390
2961.2455
2975.1961
3020.3915
3024.1336
3030.4575
3032.0616
3033.1796
3037.9484
3041.0929
3052.2516
3054.3396
3062.1304
3063.4771
3064.5443
3065.4364
3066.3872
3068.2442
3069.2062
3070.5154
3074.6003
3076.6132
3076.9275
3077.5977
3078.0254
3079.2254
3086.8094
3087.6476
3089.4463
3089.7654
3097.6327
3106.0812
3108.7512
3113.1864
Report data
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