GENERAL INFO
Title:
bitertanol_RR_CONF87_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205359
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C20H23N3O2
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03060138
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03060138
Eh
Zero-point correction
0.398006
Eh
Thermal correction to Energy
0.420814
Eh
Thermal correction to Enthalpy
0.421759
Eh
Thermal correction to Gibbs Free Energy
0.342940
Eh
Sum of electronic and zero-point Energies
-1090.632595
Eh
Sum of electronic and thermal Energies
-1090.609787
Eh
Sum of electronic and thermal Enthalpies
-1090.608843
Eh
Sum of electronic and thermal Free Energies
-1090.687661
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.8332
19.8016
28.2268
55.1733
60.2734
62.2521
66.4649
76.7815
84.8609
125.0451
168.0099
188.3308
217.5523
236.7051
250.0247
259.3482
271.9733
275.0785
302.6344
314.9666
320.8850
330.1196
372.3783
389.6629
394.7321
411.2831
416.7328
423.0604
428.7735
476.4103
514.0620
523.4248
550.9363
559.6061
598.5228
617.5029
630.4212
653.7933
670.0576
691.5166
710.0307
734.3322
734.6642
759.2006
778.1660
810.1596
825.7227
843.7552
850.0818
858.5444
892.4604
906.3786
911.7023
913.6000
935.1133
941.5283
949.7207
963.5026
970.4506
983.4151
995.3649
1008.0530
1009.9044
1010.3751
1017.0140
1020.1763
1035.7093
1046.2914
1062.0250
1066.1349
1077.7250
1105.2918
1123.0220
1132.0372
1148.0904
1178.7335
1194.5674
1202.8580
1210.3570
1219.3526
1225.2574
1234.6030
1246.2344
1259.9509
1265.7525
1290.4385
1299.1933
1303.3316
1324.6229
1339.8477
1346.5292
1358.3245
1361.9094
1381.3364
1395.9833
1397.7717
1417.3744
1422.8664
1433.4195
1434.7055
1472.7136
1474.2406
1475.1114
1479.0141
1484.6253
1490.2088
1499.3579
1509.5632
1515.0616
1537.6154
1542.4608
1602.1387
1618.5708
1635.5012
1642.4854
3017.6054
3020.0837
3026.2407
3046.2826
3077.6780
3082.7887
3084.4706
3089.2862
3096.4525
3106.4629
3128.4110
3164.5797
3169.8582
3177.6156
3180.3386
3182.3870
3185.5869
3192.9295
3196.4695
3222.2424
3262.6493
3269.3025
3823.8948
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03060138
Eh
Energy
Value
Units
HF
-1091.0306014
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03060138
Eh
Energy
Value
Units
HF
-1091.0306014
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.10368232
Eh
Energy
Value
Units
HF
-1091.1036823
Eh
Report data
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