GENERAL INFO
Title:
/GeomOpt_PBEPBE M16
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199996
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C26H35Cl2NRu
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:
-2072.23791206
Eh
Energy
Value
Units
HF
-2072.2379121
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.93731002
Eh
Energy
Value
Units
HF
-2079.93731
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.93731002
Eh
Energy
Value
Units
HF
-2079.93731
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.93781882
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.93781760
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.93781760
Eh
Zero-point correction
0.526097
Eh
Thermal correction to Energy
0.559220
Eh
Thermal correction to Enthalpy
0.560165
Eh
Thermal correction to Gibbs Free Energy
0.464309
Eh
Sum of electronic and zero-point Energies
-2079.411720
Eh
Sum of electronic and thermal Energies
-2079.378597
Eh
Sum of electronic and thermal Enthalpies
-2079.377653
Eh
Sum of electronic and thermal Free Energies
-2079.473508
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-69.0320
23.0024
34.3800
45.3743
52.7223
57.2998
65.0859
89.9377
94.9606
99.6524
112.7176
123.3611
131.1027
145.0216
147.6889
161.6511
168.5086
170.3698
186.0294
188.3822
196.7406
216.7596
223.1054
231.5774
232.1204
241.3660
249.9695
257.5795
273.0521
273.7566
275.7305
283.9849
285.1680
286.9063
290.4049
312.2180
313.7930
334.5470
335.9080
350.6863
363.3898
375.9778
391.2969
416.8201
420.4569
424.1107
440.9841
455.2355
464.1208
509.1636
525.1542
533.3811
544.3685
568.2278
584.1417
599.2612
605.8736
625.9566
668.7681
687.1754
694.4343
719.1898
740.2498
753.0276
755.2376
764.6885
779.0700
781.1549
792.7611
801.8294
804.8190
821.2819
829.9034
857.8898
877.4297
881.3762
887.3306
893.0846
904.4746
907.4719
910.3794
913.9824
922.9391
948.2202
957.0344
958.1452
961.3616
965.0319
970.8712
971.2456
978.2050
983.3817
991.3286
1019.7305
1022.4031
1032.7059
1040.0522
1043.8509
1057.7625
1062.0813
1078.2370
1099.3600
1114.0521
1126.2171
1134.4308
1144.7391
1147.4839
1158.8586
1164.5228
1172.4236
1196.1214
1211.7452
1217.4951
1226.9096
1235.8151
1240.8363
1244.9986
1261.2379
1280.6113
1284.1407
1284.5605
1292.9948
1297.8487
1325.5941
1331.9909
1333.1775
1334.1621
1338.7147
1346.5847
1365.7047
1367.2153
1372.8151
1373.9807
1378.0630
1390.1193
1396.8678
1399.5544
1403.8532
1404.7995
1406.4924
1411.2940
1412.3741
1415.0868
1420.1806
1423.1125
1425.1711
1438.3615
1447.6318
1472.4533
1518.7759
1586.4434
1587.1352
1591.1900
1607.9008
2738.5573
2788.9235
2922.5621
2926.2303
2946.4302
2951.4983
2953.0211
2953.3567
2956.2564
2959.3061
2960.8082
3012.0656
3016.7265
3025.6528
3029.6403
3030.2044
3031.6587
3040.1545
3045.1340
3048.4829
3050.5334
3058.8677
3065.5088
3065.9354
3067.2394
3071.1721
3074.6925
3077.7082
3080.6476
3086.4259
3095.1355
3095.3557
3099.1425
3109.9171
3128.7705
Report data
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