GENERAL INFO
Title:
/GeomOpt_PBEPBE M61
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199951
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C26H35Cl2NRu
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:
-2072.26881574
Eh
Energy
Value
Units
HF
-2072.2688157
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.95648286
Eh
Energy
Value
Units
HF
-2079.9564829
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.95648286
Eh
Energy
Value
Units
HF
-2079.9564829
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.98192310
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.98192310
Eh
Zero-point correction
0.529296
Eh
Thermal correction to Energy
0.562514
Eh
Thermal correction to Enthalpy
0.563458
Eh
Thermal correction to Gibbs Free Energy
0.467177
Eh
Sum of electronic and zero-point Energies
-2079.452627
Eh
Sum of electronic and thermal Energies
-2079.419409
Eh
Sum of electronic and thermal Enthalpies
-2079.418465
Eh
Sum of electronic and thermal Free Energies
-2079.514746
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.2668
45.0236
46.3100
58.3749
63.5750
71.1155
74.6033
86.4171
96.0637
105.5070
114.9497
125.9569
132.3464
141.5546
147.9089
153.2518
163.4376
176.4265
178.9992
184.5232
193.1187
212.6305
221.2364
223.3125
235.0480
246.6133
248.8398
261.1538
272.7911
275.0368
285.1754
291.3340
301.1419
308.7027
317.3338
323.3366
334.3914
343.3482
350.7759
369.8522
382.6223
403.1299
411.8929
445.6691
454.4197
458.8670
480.7231
487.7584
492.3651
515.6983
520.7693
557.1921
569.2242
580.7182
586.5142
605.0880
609.6606
640.8001
696.4209
697.8690
707.6620
736.6109
743.4050
755.1798
758.0641
758.9171
780.8769
796.9529
826.2396
827.8285
846.1030
852.1208
854.2848
885.6155
893.4677
899.4867
904.2526
906.1351
910.3532
914.9040
946.7819
956.4852
958.2054
960.0072
963.2717
966.5605
967.3924
974.8611
983.4228
987.2584
999.8953
1021.9372
1024.4685
1041.8730
1043.5177
1046.8636
1061.4748
1064.6952
1072.4561
1097.4098
1105.1222
1124.4459
1130.4665
1134.2116
1139.5303
1146.0680
1154.9226
1179.2727
1181.9073
1190.2755
1199.5382
1216.1482
1225.2703
1234.7622
1236.2543
1242.1905
1279.2742
1281.4916
1284.0782
1299.2730
1312.1584
1324.0476
1332.5648
1335.4789
1336.3641
1337.3462
1337.7406
1346.6377
1362.7017
1364.5461
1365.2608
1377.5995
1379.7533
1380.7414
1394.2640
1394.7070
1394.8742
1400.5636
1406.0819
1407.1821
1407.7044
1411.4392
1418.1881
1418.2835
1423.2129
1425.4029
1426.4988
1445.4816
1450.3389
1470.5600
1587.6859
1589.4342
1590.7238
1606.5123
2706.2677
2773.9500
2901.1488
2913.6249
2918.7588
2932.0495
2944.7218
2949.8464
2953.0951
2959.3811
2967.6166
2980.6770
2999.2669
3013.9781
3019.2970
3023.7255
3025.7954
3027.9581
3032.4023
3034.1774
3038.5089
3053.0224
3054.9808
3061.4363
3066.9616
3068.6567
3068.7284
3077.2534
3077.5704
3080.5621
3083.6662
3089.1178
3103.6222
3136.9718
3150.0953
Report data
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