GENERAL INFO
Title:
/GeomOpt_PBEPBE M82
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199930
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:
-2340.78395328
Eh
Energy
Value
Units
HF
-2340.7839533
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2349.92835401
Eh
Energy
Value
Units
HF
-2349.928354
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2349.92835401
Eh
Energy
Value
Units
HF
-2349.928354
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2349.98947236
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2349.98900672
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2349.98900672
Eh
Zero-point correction
0.627703
Eh
Thermal correction to Energy
0.667202
Eh
Thermal correction to Enthalpy
0.668146
Eh
Thermal correction to Gibbs Free Energy
0.558139
Eh
Sum of electronic and zero-point Energies
-2349.361304
Eh
Sum of electronic and thermal Energies
-2349.321805
Eh
Sum of electronic and thermal Enthalpies
-2349.320860
Eh
Sum of electronic and thermal Free Energies
-2349.430868
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-181.7770
22.4001
30.9880
34.8677
47.0297
50.4793
51.5401
61.1011
65.5509
74.4063
88.2335
91.4300
100.4393
114.6572
124.6300
131.6009
136.1963
142.7160
150.4792
157.0660
167.3760
173.6652
174.6401
186.5052
190.9071
196.1108
199.9676
209.8017
215.1149
218.8179
222.5204
239.5169
243.5065
251.0961
258.1657
267.4367
269.3494
273.5540
277.6015
284.1115
298.2727
300.5562
314.3992
334.1163
337.7200
339.1450
360.0493
364.3332
400.2342
400.7954
401.6451
416.8774
427.3665
435.4633
464.7249
471.7398
475.8584
507.4966
522.9457
535.7343
547.4204
555.8541
560.6510
562.7576
569.2764
574.6113
596.7262
606.5558
611.0070
621.6654
662.6963
682.8757
687.3429
696.0460
723.3626
743.9756
753.5021
770.6457
773.4080
778.5320
792.6147
809.2629
816.3588
819.8313
822.5014
831.1208
846.6648
851.9054
869.7835
874.3619
884.7072
886.3373
893.2383
896.4171
903.0171
910.9535
917.6861
921.7288
928.6146
945.8761
946.5153
947.9362
949.5304
956.7648
958.1044
968.1226
968.7821
972.0852
972.5193
977.2334
980.3755
981.7451
983.9064
994.1877
1002.1107
1023.6232
1024.7052
1025.1654
1057.5638
1065.2923
1066.0620
1083.4209
1093.9798
1105.9758
1124.6728
1124.8814
1129.4150
1142.5402
1143.1480
1147.1151
1151.1939
1153.2013
1162.6280
1169.4680
1179.2321
1202.3087
1210.8382
1211.1118
1226.2580
1236.5700
1236.7393
1242.8263
1261.5309
1278.7327
1282.4793
1284.9956
1286.6450
1304.4270
1320.1253
1321.7942
1326.9503
1335.2913
1337.1644
1339.1183
1342.0370
1342.8274
1364.2064
1366.5737
1369.0258
1376.5734
1384.2618
1386.3380
1386.8674
1387.7290
1393.8962
1395.8105
1398.5339
1405.3048
1407.4958
1409.5302
1411.1466
1413.4402
1417.0202
1424.3517
1425.9310
1428.8389
1440.5779
1444.6911
1446.6992
1472.1794
1476.4474
1580.5056
1584.0629
1590.5035
1592.0607
1602.8436
1605.3127
2226.1330
2278.4364
2714.3834
2772.1125
2911.1570
2926.6844
2944.4024
2948.1169
2948.6690
2951.0951
2951.8996
2953.8919
2959.2061
3016.5589
3020.9677
3025.3881
3031.3463
3033.7492
3037.3376
3039.2636
3043.7922
3055.7131
3056.3200
3056.9077
3060.9686
3061.2968
3062.4721
3068.4414
3068.7412
3069.4652
3071.5701
3073.2933
3074.8984
3077.9815
3078.4960
3087.3774
3089.6049
3089.9708
3109.7136
3110.4962
3111.5748
Report data
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