GENERAL INFO
Title:
bitertanol_RS_CONF93_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205277
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:
-1091.03924797
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03924797
Eh
Zero-point correction
0.398168
Eh
Thermal correction to Energy
0.420745
Eh
Thermal correction to Enthalpy
0.421689
Eh
Thermal correction to Gibbs Free Energy
0.344561
Eh
Sum of electronic and zero-point Energies
-1090.641080
Eh
Sum of electronic and thermal Energies
-1090.618503
Eh
Sum of electronic and thermal Enthalpies
-1090.617559
Eh
Sum of electronic and thermal Free Energies
-1090.694687
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.7837
23.5280
34.3528
42.8745
63.2600
77.1900
82.2419
86.6410
105.1079
126.4004
161.0274
194.0599
209.8615
227.1579
245.1915
262.3289
288.9279
301.2257
314.2981
319.4942
336.5783
337.7040
371.0184
386.6722
392.0338
405.0904
416.7337
430.9872
452.0994
470.6250
500.7709
530.1036
545.3184
554.9466
587.7532
620.3663
631.0440
651.6136
673.7221
703.2261
712.2291
722.7183
748.1621
775.6915
783.0170
809.3865
841.4244
844.9461
860.1178
871.0583
877.9383
910.1248
916.9582
938.7037
944.5429
946.8914
948.9029
971.5301
973.7502
987.6716
989.7257
995.1625
1009.7521
1010.9512
1020.7495
1022.3055
1030.3911
1037.3314
1044.0789
1063.5795
1073.3743
1107.4456
1107.7212
1133.9551
1142.8074
1182.1268
1187.5639
1197.4790
1209.9309
1217.3870
1226.2329
1236.7941
1239.3980
1260.3297
1288.3982
1297.6993
1299.1177
1303.0633
1321.3637
1331.1999
1331.9208
1360.9590
1366.8491
1391.4128
1401.0081
1405.4252
1412.5349
1415.4999
1428.3707
1434.0137
1463.6179
1474.5927
1476.4323
1482.2635
1485.4622
1501.2536
1505.0969
1515.6847
1515.9652
1535.5322
1542.3201
1603.1346
1619.8801
1637.1908
1640.8798
3020.0857
3024.1637
3026.1262
3033.3945
3079.1783
3082.7122
3088.7849
3092.3566
3097.0195
3110.0129
3116.1046
3160.9916
3166.8203
3173.5065
3176.3270
3178.8764
3182.5716
3188.5967
3190.1835
3196.3463
3247.5763
3260.5900
3781.4322
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03924797
Eh
Energy
Value
Units
HF
-1091.039248
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03924797
Eh
Energy
Value
Units
HF
-1091.039248
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.11232462
Eh
Energy
Value
Units
HF
-1091.1123246
Eh
Report data
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