GENERAL INFO
Title:
bitertanol_RS_CONF99_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205273
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:
-1091.03924768
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03924768
Eh
Zero-point correction
0.398166
Eh
Thermal correction to Energy
0.420746
Eh
Thermal correction to Enthalpy
0.421690
Eh
Thermal correction to Gibbs Free Energy
0.344539
Eh
Sum of electronic and zero-point Energies
-1090.641082
Eh
Sum of electronic and thermal Energies
-1090.618502
Eh
Sum of electronic and thermal Enthalpies
-1090.617558
Eh
Sum of electronic and thermal Free Energies
-1090.694709
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.8792
23.3265
34.2131
42.4792
63.1705
77.1348
82.2225
86.5953
105.0179
126.3773
161.0274
194.0837
209.8614
227.0412
245.1100
262.2081
288.7615
301.1158
314.0623
319.4559
336.4821
337.5750
370.8328
386.6958
391.9894
405.0593
416.7410
430.9856
452.0335
470.6078
500.7440
530.0537
545.3146
554.9720
587.7516
620.3755
631.0444
651.6111
673.7067
703.1961
712.2503
722.7272
748.1513
775.6915
783.0244
809.3750
841.6147
844.9531
860.1881
871.1318
877.9765
910.0904
916.9151
938.7052
944.5172
946.8919
948.8740
971.6508
973.7242
987.6739
989.8767
995.2217
1009.8102
1010.9613
1020.8221
1022.3467
1030.3806
1037.3443
1044.0579
1063.6014
1073.4739
1107.4363
1107.6726
1133.9919
1142.7575
1182.1468
1187.6063
1197.5330
1209.9481
1217.3779
1226.2384
1236.8569
1239.3939
1260.3254
1288.3764
1297.7272
1299.1372
1303.0518
1321.3809
1331.1952
1331.9554
1360.9858
1366.9020
1391.3805
1400.9969
1405.4100
1412.5131
1415.5040
1428.4140
1433.9988
1463.5697
1474.6149
1476.4204
1482.2502
1485.4384
1501.2471
1505.0806
1515.6307
1515.9743
1535.5735
1542.3371
1603.1398
1619.8887
1637.2067
1640.9172
3020.1248
3024.2063
3026.1844
3033.4145
3079.2358
3082.7698
3088.8039
3092.4230
3097.0238
3110.0434
3116.1289
3160.9997
3166.8314
3173.5084
3176.3375
3178.8899
3182.5766
3188.5894
3190.1833
3196.3551
3247.6326
3260.5642
3781.2194
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03924768
Eh
Energy
Value
Units
HF
-1091.0392477
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03924768
Eh
Energy
Value
Units
HF
-1091.0392477
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.11232583
Eh
Energy
Value
Units
HF
-1091.1123258
Eh
Report data
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