GENERAL INFO
Title:
bitertanol_RS_CONF96_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205274
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:
-1091.03924790
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03924790
Eh
Zero-point correction
0.398165
Eh
Thermal correction to Energy
0.420745
Eh
Thermal correction to Enthalpy
0.421689
Eh
Thermal correction to Gibbs Free Energy
0.344538
Eh
Sum of electronic and zero-point Energies
-1090.641082
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
-1090.694710
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.7436
23.3957
34.2095
42.5383
63.1971
77.1488
82.2551
86.5986
105.0469
126.3775
161.0211
194.0641
209.8400
227.0721
245.1077
262.2620
288.8467
301.1508
314.2193
319.4388
336.5416
337.6493
370.9404
386.6690
392.0141
405.0682
416.7299
430.9827
452.0682
470.6111
500.7542
530.0773
545.3115
554.9454
587.7428
620.3644
631.0445
651.6130
673.7270
703.2107
712.2332
722.7238
748.1537
775.6909
783.0160
809.3538
841.5053
844.9471
860.1412
871.0889
877.9858
910.1265
916.9482
938.7013
944.5367
946.8775
948.8645
971.5769
973.7260
987.6387
989.7928
995.1847
1009.7749
1010.9608
1020.7719
1022.3197
1030.3699
1037.3390
1044.0543
1063.5926
1073.4032
1107.4490
1107.7065
1133.9743
1142.7906
1182.1371
1187.5766
1197.5070
1209.9407
1217.3925
1226.2363
1236.8152
1239.3945
1260.3373
1288.3836
1297.7229
1299.1311
1303.0746
1321.3851
1331.1826
1331.9386
1360.9738
1366.8658
1391.3941
1400.9976
1405.4123
1412.5149
1415.4886
1428.3921
1434.0018
1463.5751
1474.6072
1476.4206
1482.2421
1485.4546
1501.2467
1505.0799
1515.6606
1515.9733
1535.5763
1542.3353
1603.1498
1619.8953
1637.2105
1640.9033
3020.1090
3024.1793
3026.1131
3033.4189
3079.1996
3082.7514
3088.8230
3092.3712
3097.0655
3110.0550
3116.1322
3161.0032
3166.8314
3173.5147
3176.3391
3178.8890
3182.5799
3188.6025
3190.1917
3196.3585
3247.5880
3260.5738
3781.2966
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03924790
Eh
Energy
Value
Units
HF
-1091.0392479
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03924790
Eh
Energy
Value
Units
HF
-1091.0392479
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.11232556
Eh
Energy
Value
Units
HF
-1091.1123256
Eh
Report data
This HTML file