GENERAL INFO
Title:
/GeomOpt_PBEPBE M74
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199938
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C33H41Cl2NRu
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:
-2340.82291526
Eh
Energy
Value
Units
HF
-2340.8229153
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2349.96214143
Eh
Energy
Value
Units
HF
-2349.9621414
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2349.96214143
Eh
Energy
Value
Units
HF
-2349.9621414
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2349.99114870
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2349.99110785
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2349.99110785
Eh
Zero-point correction
0.630566
Eh
Thermal correction to Energy
0.669685
Eh
Thermal correction to Enthalpy
0.670629
Eh
Thermal correction to Gibbs Free Energy
0.562396
Eh
Sum of electronic and zero-point Energies
-2349.360542
Eh
Sum of electronic and thermal Energies
-2349.321423
Eh
Sum of electronic and thermal Enthalpies
-2349.320479
Eh
Sum of electronic and thermal Free Energies
-2349.428712
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-164.4712
29.5507
34.3783
40.9707
43.7048
54.5353
58.2201
71.1845
72.5395
84.6595
92.3007
101.6520
118.8768
124.0152
127.7212
135.6281
137.1306
143.2736
147.7344
150.2469
156.7017
168.9171
173.2549
181.0375
182.1629
204.2020
210.6143
214.7033
224.9839
229.7361
238.8518
244.9876
250.1736
254.8637
259.3220
263.3041
268.9615
276.4691
283.3697
290.3297
294.6015
296.2297
307.8017
326.8378
338.4571
346.1223
361.3245
374.0710
393.9972
406.9798
409.4455
410.6111
435.8875
450.0461
467.6096
472.2598
495.3760
513.8921
516.7673
536.4753
554.2282
554.6625
557.8607
559.7588
570.7584
574.6215
602.0232
606.2712
608.6552
654.7646
687.4849
688.5454
692.6713
704.5694
722.3084
736.6029
752.6082
758.4033
769.2802
776.5365
779.7432
806.5427
822.9357
834.0987
846.0144
849.3331
866.8691
878.7810
883.9142
887.8138
892.2349
896.7680
897.8347
909.5630
918.6141
919.9371
923.8241
931.8911
935.9601
940.0582
947.8108
949.6165
954.3453
956.3427
962.9124
967.3016
970.6711
972.1103
973.5513
980.6093
980.8758
984.4689
986.1712
1004.1117
1021.5935
1024.8351
1025.0907
1033.2074
1057.5755
1067.1985
1070.0684
1092.1305
1093.9747
1099.8759
1124.9390
1125.2100
1132.5234
1140.6577
1143.7283
1146.1979
1153.0386
1154.7638
1164.9347
1173.6625
1177.8868
1183.9513
1201.0816
1210.6059
1227.3237
1237.3215
1242.3602
1250.4597
1267.4122
1280.8570
1281.5164
1287.3502
1288.3245
1312.7787
1321.0222
1321.6344
1326.5585
1336.4896
1337.8518
1339.6570
1340.6803
1345.2588
1366.1126
1367.0838
1370.3374
1380.3054
1383.3559
1387.4290
1389.0202
1392.4181
1395.2348
1397.0126
1397.8650
1399.1392
1404.9978
1409.9642
1413.4411
1416.1855
1417.9855
1425.4870
1426.4053
1430.8780
1433.4000
1448.8274
1451.4242
1461.3226
1473.3008
1574.2863
1583.1648
1592.4323
1593.9042
1598.2171
1604.5965
2236.9957
2711.0533
2770.2174
2889.6958
2934.8284
2936.9839
2942.4935
2948.4677
2949.2486
2951.8799
2954.5389
2963.6379
2975.0330
3010.0744
3016.4636
3017.5802
3022.2033
3030.2410
3036.4020
3041.0963
3044.0457
3059.8182
3062.4973
3062.8339
3063.3363
3063.3785
3069.5735
3070.3603
3072.1062
3074.4102
3074.8572
3076.5286
3078.5925
3079.0766
3088.1900
3088.3489
3089.4792
3096.8036
3104.8785
3109.2713
3123.3138
Report data
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