GENERAL INFO
Title:
/GeomOpt_PBEPBE M38
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199974
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C21H33Cl2NRu
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
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:
-1881.67065971
Eh
Energy
Value
Units
HF
-1881.6706597
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.41027908
Eh
Energy
Value
Units
HF
-1888.4102791
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.41027908
Eh
Energy
Value
Units
HF
-1888.4102791
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.41027910
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.41027910
Eh
Zero-point correction
0.472349
Eh
Thermal correction to Energy
0.501920
Eh
Thermal correction to Enthalpy
0.502864
Eh
Thermal correction to Gibbs Free Energy
0.415590
Eh
Sum of electronic and zero-point Energies
-1887.937930
Eh
Sum of electronic and thermal Energies
-1887.908359
Eh
Sum of electronic and thermal Enthalpies
-1887.907415
Eh
Sum of electronic and thermal Free Energies
-1887.994689
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-618.3939
36.1890
50.9264
53.7002
73.9604
91.0867
92.2850
104.2579
114.1789
122.4215
127.8486
136.4554
140.0118
161.0557
169.3238
178.9995
182.3904
185.0290
201.4949
214.2726
222.0707
226.2979
238.5593
243.5885
247.8871
255.0482
263.7973
270.7653
273.2423
283.0384
288.7526
298.5085
301.9666
322.8652
331.4483
358.5502
362.9456
367.5699
390.4749
403.4536
425.8519
439.3251
464.1332
467.8063
484.0794
518.4650
547.3366
556.3093
568.3348
577.1967
595.8453
651.8634
663.1520
686.2988
721.4412
736.6211
759.8738
766.7619
779.1316
803.7296
835.8086
847.5844
859.8694
865.4410
882.6130
883.6230
893.8566
895.6381
909.9125
918.3083
922.8911
928.3126
931.8825
945.0060
950.8084
951.7489
955.1492
958.0163
969.0018
972.0676
972.3140
980.5036
999.0072
1027.4055
1048.3028
1052.7615
1091.4557
1093.7251
1100.7334
1130.5130
1142.5787
1146.8152
1151.4788
1153.1858
1181.0853
1194.9702
1207.8285
1228.2848
1235.4558
1245.6235
1276.6957
1278.9932
1281.1749
1294.1611
1299.1842
1317.2773
1319.4205
1326.7985
1329.6340
1336.2632
1337.9951
1340.4408
1347.7326
1364.9395
1380.4672
1383.3282
1384.2862
1384.7601
1387.1122
1389.8285
1392.2034
1394.6243
1396.5524
1399.8659
1401.6424
1405.7436
1408.2328
1411.5816
1416.8706
1421.2144
1434.4740
1451.1930
1466.6379
1593.1753
1596.5695
1724.0154
2713.5680
2773.8395
2912.7543
2934.7258
2937.0500
2944.6859
2946.2118
2948.6414
2957.6178
2961.3942
2967.4541
2976.7968
2991.7420
3017.9882
3021.6296
3021.7920
3024.0777
3024.7550
3033.3146
3033.8809
3042.0930
3043.2677
3055.2421
3059.5167
3062.4004
3071.8583
3074.7285
3074.9081
3078.1410
3087.5977
3093.0059
3113.7211
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