GENERAL INFO
Title:
/GeomOpt_PBEPBE M68
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199944
Program:
Gaussian 16 ES64L-G16RevB.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
Frozen section
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:
-2531.30342453
Eh
Energy
Value
Units
HF
-2531.3034245
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.45017434
Eh
Energy
Value
Units
HF
-2541.4501743
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.45017434
Eh
Energy
Value
Units
HF
-2541.4501743
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.49907260
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.49907234
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.49907234
Eh
Zero-point correction
0.683216
Eh
Thermal correction to Energy
0.725190
Eh
Thermal correction to Enthalpy
0.726134
Eh
Thermal correction to Gibbs Free Energy
0.610415
Eh
Sum of electronic and zero-point Energies
-2540.815856
Eh
Sum of electronic and thermal Energies
-2540.773882
Eh
Sum of electronic and thermal Enthalpies
-2540.772938
Eh
Sum of electronic and thermal Free Energies
-2540.888657
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-182.1946
18.0553
28.2320
29.6192
35.3242
45.6060
48.4498
54.4146
66.4713
72.2283
75.4746
84.9038
86.2403
106.9815
114.8600
121.5015
127.9535
134.4350
138.1426
145.1898
149.4850
156.1641
164.1304
165.7996
175.5774
179.1553
186.5519
190.7877
201.7109
221.0979
233.8444
236.8838
240.6182
248.0454
251.2956
258.5009
270.6024
275.2344
276.2960
280.9860
288.7719
292.6921
296.8306
306.5979
314.2390
329.8730
337.4520
340.8519
355.0584
376.0574
404.5709
409.1484
413.6652
416.2841
426.0764
442.7162
451.5914
456.5914
464.9334
492.6546
512.0358
516.8530
525.5778
532.0791
537.3876
560.4170
564.6442
579.9491
586.7706
602.3362
605.9984
608.2505
608.8898
627.5472
663.2595
687.7946
688.0643
690.8019
692.2544
701.2246
720.4443
735.9343
744.7638
752.6888
753.2621
757.8754
758.4203
766.0337
775.5575
793.1726
810.4417
821.2086
823.3849
833.8430
834.8962
858.7764
876.2277
879.7861
880.1523
886.7149
890.7348
895.2840
898.0879
905.9374
910.7078
918.7807
937.9480
944.2288
945.8768
950.1092
955.8926
959.4601
963.7365
963.8896
966.7232
969.7942
970.4728
978.5907
979.9766
980.5735
983.4805
985.9552
990.7489
1019.6566
1020.6056
1023.4458
1025.6375
1028.9259
1033.4570
1040.3615
1047.7570
1057.5159
1061.9671
1067.8171
1069.6950
1078.4816
1098.8333
1115.4814
1124.5371
1124.7542
1125.8080
1129.5123
1134.6501
1144.2277
1145.7271
1148.2552
1152.5615
1159.5271
1172.2865
1173.8767
1187.6558
1192.9630
1211.5015
1217.9698
1227.4257
1233.6495
1241.2305
1242.7983
1245.3574
1279.9051
1280.7701
1283.2907
1284.5925
1290.3535
1297.4412
1310.1000
1324.9903
1332.1609
1332.9886
1334.3374
1338.1114
1346.6314
1366.7337
1367.8205
1368.8855
1369.6443
1370.1336
1380.1226
1391.6314
1392.2114
1397.3899
1400.3973
1403.8142
1404.6070
1406.4437
1411.6372
1412.2642
1415.7142
1420.8693
1423.8103
1424.9221
1425.9675
1431.4221
1439.0558
1448.4261
1461.0479
1473.0410
1474.2357
1573.3213
1583.3613
1588.8066
1589.3820
1592.1194
1597.3138
1604.1069
1609.5283
2217.9919
2735.5841
2789.7950
2900.3911
2925.7317
2946.6801
2949.6435
2952.4345
2954.1104
2960.3850
2961.8969
2975.4254
3014.3379
3025.2305
3030.1233
3030.3260
3032.1066
3040.2620
3048.5453
3051.8888
3054.0934
3062.8855
3063.4052
3065.1446
3065.9315
3068.5218
3070.1407
3070.7205
3073.2064
3075.2039
3077.0293
3078.6435
3079.2690
3080.0811
3080.4933
3085.9131
3087.9321
3089.3899
3095.0898
3097.1549
3108.3874
3112.6176
3115.0245
Report data
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