GENERAL INFO
Title:
/GeomOpt_PBEPBE M22
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199990
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:
-1881.75074603
Eh
Energy
Value
Units
HF
-1881.750746
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.46324570
Eh
Energy
Value
Units
HF
-1888.4632457
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.46324570
Eh
Energy
Value
Units
HF
-1888.4632457
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.46403894
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.46403894
Eh
Zero-point correction
0.476662
Eh
Thermal correction to Energy
0.506463
Eh
Thermal correction to Enthalpy
0.507407
Eh
Thermal correction to Gibbs Free Energy
0.418962
Eh
Sum of electronic and zero-point Energies
-1887.987377
Eh
Sum of electronic and thermal Energies
-1887.957576
Eh
Sum of electronic and thermal Enthalpies
-1887.956632
Eh
Sum of electronic and thermal Free Energies
-1888.045077
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.5761
39.8363
43.9879
67.5583
72.5891
95.0898
100.4359
118.7461
133.1991
137.7550
142.7878
155.7065
158.5657
168.0115
171.5182
177.8153
190.8747
198.2458
201.4447
207.6746
222.6177
224.5641
235.3809
242.3733
247.7548
262.4969
267.3013
275.6508
280.5745
283.7156
299.0334
301.8954
314.4092
329.9429
332.5382
359.0076
360.9836
399.1992
415.2924
417.4975
434.3827
462.8302
471.8372
518.3624
529.0836
554.2196
555.2738
559.1355
575.7423
596.5017
649.4175
696.4650
716.2582
722.9192
728.3611
742.1612
771.6882
780.4263
805.7373
809.6614
822.8769
840.3452
846.8742
853.1540
869.4033
884.7231
886.4374
894.3889
910.6411
919.4970
921.3797
929.0174
936.4563
945.7782
956.6770
959.4691
969.4781
972.3657
984.2534
984.6184
1002.1699
1015.0062
1025.1768
1041.0214
1045.4998
1058.8133
1082.9923
1093.8358
1105.3076
1128.1622
1130.8252
1143.9162
1153.5469
1163.7120
1164.5732
1179.8194
1199.9369
1210.6175
1227.0312
1237.0779
1243.2924
1261.2146
1280.5057
1285.1048
1320.6188
1322.0801
1327.1177
1331.3354
1334.8825
1337.7665
1339.6983
1341.3264
1343.3959
1347.3239
1354.1673
1364.1835
1376.7701
1383.7258
1386.5608
1387.7486
1389.1236
1392.9147
1396.3014
1397.9601
1404.5797
1408.5149
1411.8096
1414.4694
1417.6027
1423.3822
1430.8395
1447.8028
1466.1650
1590.4433
1592.0474
2713.9950
2769.8935
2914.2685
2928.9752
2944.6279
2946.2141
2946.3288
2948.5856
2949.6512
2950.7574
2952.3398
2954.2055
2959.7625
3018.6945
3020.2926
3023.9351
3024.9576
3026.6922
3031.3279
3037.7482
3039.5106
3047.0640
3051.6627
3056.1066
3056.3908
3059.8680
3063.2865
3064.4945
3072.1027
3074.6227
3075.5943
3087.9137
3108.7781
Report data
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