GENERAL INFO
Title:
/GeomOpt_PBEPBE M73
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199939
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:
-2340.82586623
Eh
Energy
Value
Units
HF
-2340.8258662
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2349.96932878
Eh
Energy
Value
Units
HF
-2349.9693288
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2349.96932878
Eh
Energy
Value
Units
HF
-2349.9693288
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2349.99385465
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2349.99381089
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2349.99381089
Eh
Zero-point correction
0.629995
Eh
Thermal correction to Energy
0.669366
Eh
Thermal correction to Enthalpy
0.670310
Eh
Thermal correction to Gibbs Free Energy
0.561029
Eh
Sum of electronic and zero-point Energies
-2349.363816
Eh
Sum of electronic and thermal Energies
-2349.324445
Eh
Sum of electronic and thermal Enthalpies
-2349.323501
Eh
Sum of electronic and thermal Free Energies
-2349.432782
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-170.6350
29.9117
33.5812
38.0978
40.1229
50.3684
54.1288
70.8506
71.9955
80.5489
91.8957
93.7419
110.8314
116.9509
123.6255
128.3809
136.6724
138.6811
145.8274
153.6825
158.9113
163.8494
166.3140
174.2281
188.1733
193.8137
205.9776
211.7970
226.4350
234.1776
239.9315
245.9456
246.9927
251.8117
259.1139
262.3738
264.9116
271.4838
273.7272
283.2944
289.2280
293.4945
305.0597
325.7744
331.3975
342.0863
358.9741
369.8533
396.5806
402.8263
405.0788
406.7761
434.3349
443.0742
466.2177
473.0093
494.1602
516.4967
517.9709
535.3868
548.6583
554.4681
558.2826
561.5963
572.6033
574.7154
598.4472
603.5842
608.4411
661.5617
688.1117
689.0000
689.8161
701.1874
724.4515
728.8101
751.6904
759.5594
769.6957
775.5767
780.5361
809.9015
822.7739
837.6431
846.3209
851.1824
869.8706
876.8283
885.1275
887.2377
891.4056
895.5535
896.8271
907.1725
918.1451
920.4344
921.7695
926.5606
930.0674
933.9601
948.1812
950.4748
952.1938
960.1307
966.1700
966.5311
971.0454
971.7310
977.9386
978.9078
980.0671
985.1218
989.7733
997.8372
1015.3609
1026.0569
1026.7757
1027.7224
1056.9577
1067.5086
1070.0404
1086.6539
1093.8266
1104.2538
1124.8140
1125.3638
1130.8058
1136.6540
1143.6495
1147.7635
1152.6231
1154.2499
1161.5497
1176.8362
1183.6257
1185.2095
1198.8416
1207.9293
1227.5417
1236.6532
1243.2522
1244.7495
1269.5428
1280.1788
1281.0172
1289.1335
1289.5948
1312.9761
1319.7735
1320.5343
1326.6979
1328.3016
1337.9617
1339.1926
1340.4197
1344.6669
1363.7959
1367.3604
1369.0583
1379.3358
1382.7214
1386.4067
1388.9879
1390.1816
1392.7735
1395.4730
1395.8553
1398.5231
1404.0908
1407.6249
1410.1013
1411.6462
1415.8117
1422.1121
1424.2567
1426.0979
1432.8156
1442.0853
1449.8091
1460.5884
1474.0774
1572.1182
1583.4143
1591.5693
1593.4771
1596.7505
1605.7365
2230.9942
2715.1688
2774.5488
2887.8998
2935.9561
2940.4033
2944.0935
2946.5871
2949.8341
2956.9083
2958.1749
2963.3260
2974.4623
3017.6181
3023.6098
3027.8423
3028.5538
3028.6401
3031.5433
3043.5655
3047.5257
3052.9045
3062.1197
3062.3176
3063.1652
3063.7004
3069.1436
3070.8814
3075.3289
3075.4709
3075.9265
3078.3194
3079.3015
3079.4102
3087.7200
3088.2168
3088.6787
3089.4997
3092.4302
3105.1889
3110.4327
Report data
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