GENERAL INFO
Title:
bitertanol_RS_CONF82_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205284
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
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03919113
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03919113
Eh
Zero-point correction
0.398531
Eh
Thermal correction to Energy
0.420946
Eh
Thermal correction to Enthalpy
0.421890
Eh
Thermal correction to Gibbs Free Energy
0.345402
Eh
Sum of electronic and zero-point Energies
-1090.640660
Eh
Sum of electronic and thermal Energies
-1090.618245
Eh
Sum of electronic and thermal Enthalpies
-1090.617301
Eh
Sum of electronic and thermal Free Energies
-1090.693789
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.2651
29.8070
42.7838
59.3460
63.3803
65.8994
77.5611
83.2366
109.1613
134.5215
160.4174
180.7695
225.6633
227.5047
247.8007
258.2958
282.4806
293.9407
314.1609
322.4481
331.3601
344.3281
378.8595
390.5861
407.5117
416.4329
417.2083
429.1902
470.2281
495.9374
518.2692
532.4398
547.4722
561.6032
585.0028
630.4887
651.3116
668.1661
690.7216
698.5382
710.2954
735.7335
760.9102
771.9894
778.1868
820.1511
831.4083
853.1741
857.5380
876.6993
881.0269
895.7993
906.9756
934.1191
943.7410
946.0540
952.3348
965.6710
969.0602
975.4992
982.7622
993.6581
1008.4711
1009.9172
1017.8574
1020.1879
1037.5883
1041.7362
1048.0994
1063.3933
1086.7671
1104.2721
1114.2483
1141.2859
1148.7726
1181.2806
1199.1150
1205.6739
1210.7676
1215.1892
1223.1414
1238.1294
1248.4928
1262.0270
1296.2857
1296.9755
1304.2963
1322.7425
1326.9480
1342.1596
1351.3160
1358.9870
1366.7668
1392.4031
1399.8532
1403.0730
1405.7346
1427.7579
1437.1045
1449.6204
1464.8627
1475.1748
1476.3465
1481.5164
1484.9649
1494.4039
1507.5549
1515.8470
1517.6342
1533.3729
1544.1936
1602.6246
1619.2583
1636.7438
1644.4113
2986.5302
3014.7732
3019.4450
3030.2432
3077.0522
3080.2525
3084.7331
3091.3817
3102.2862
3112.7928
3123.2433
3160.2237
3165.7885
3173.5517
3176.5782
3178.7340
3181.9936
3189.1531
3193.1293
3215.0058
3251.6910
3257.4444
3656.5707
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03919113
Eh
Energy
Value
Units
HF
-1091.0391911
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03919113
Eh
Energy
Value
Units
HF
-1091.0391911
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.11275143
Eh
Energy
Value
Units
HF
-1091.1127514
Eh
Report data
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