GENERAL INFO
Title:
/GeomOpt_PBEPBE M36
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199976
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C21H33Cl2NRu
Calculation type:
Single point Structure
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
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:
-1888.41255739
Eh
Zero-point correction
0.473154
Eh
Thermal correction to Energy
0.502359
Eh
Thermal correction to Enthalpy
0.503304
Eh
Thermal correction to Gibbs Free Energy
0.416991
Eh
Sum of electronic and zero-point Energies
-1887.939403
Eh
Sum of electronic and thermal Energies
-1887.910198
Eh
Sum of electronic and thermal Enthalpies
-1887.909254
Eh
Sum of electronic and thermal Free Energies
-1887.995566
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-587.6135
31.0373
44.5769
56.8808
69.0597
89.4188
108.9392
119.4814
125.5184
137.1319
143.3600
153.2809
154.6895
165.3137
174.8416
185.8788
191.7431
193.8055
201.9703
209.2767
216.3915
237.4932
242.0894
243.2669
248.3224
253.4493
271.4331
278.6162
280.2946
288.6030
292.7057
304.9814
307.4745
330.7772
338.6500
362.1278
367.3862
374.9929
399.9050
407.2801
436.3351
439.5943
467.7780
475.1399
489.9375
516.7558
553.2881
558.9044
563.5231
574.2371
597.7286
663.6018
666.8582
684.2553
719.1498
736.8827
761.7190
764.6006
779.4003
806.0353
842.6767
847.9988
864.8594
870.1340
884.9056
888.7378
893.2587
895.9195
910.6408
921.6202
922.6080
928.3231
928.3792
948.0702
956.3933
959.8137
963.9523
968.1605
972.2558
972.6608
980.8166
983.5105
1000.1638
1025.7346
1040.4040
1055.7849
1083.9477
1093.1290
1100.7233
1128.9096
1143.5956
1145.2915
1152.3335
1162.4490
1175.8124
1198.3383
1211.3986
1227.5595
1236.8540
1240.1548
1262.2704
1278.5733
1280.0359
1284.7494
1317.2746
1319.2112
1320.1974
1325.5400
1331.4995
1336.7124
1337.5074
1339.1338
1344.9477
1364.9762
1377.1477
1380.7009
1381.2801
1383.8638
1384.8732
1388.6260
1392.7357
1394.4689
1397.6271
1400.1151
1403.0464
1405.6411
1409.4295
1413.4995
1416.7895
1425.7694
1429.2575
1447.1841
1455.9267
1589.5741
1591.1131
1697.1276
2714.1741
2776.9514
2910.1380
2932.7521
2944.3747
2946.6016
2949.3944
2949.9705
2955.2757
2955.9485
2963.0055
2974.9229
2988.3892
3019.2894
3020.1033
3026.1177
3029.9981
3030.0763
3043.3108
3045.1037
3046.7700
3060.1709
3062.7704
3066.4579
3070.1756
3073.7912
3075.5596
3076.4029
3077.9038
3088.0549
3108.9443
3112.9207
Report data
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