GENERAL INFO
Title:
bitertanol_RS_CONF95_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205275
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:
-1091.03924803
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03924803
Eh
Zero-point correction
0.398169
Eh
Thermal correction to Energy
0.420746
Eh
Thermal correction to Enthalpy
0.421690
Eh
Thermal correction to Gibbs Free Energy
0.344558
Eh
Sum of electronic and zero-point Energies
-1090.641079
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
-1090.694690
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.7940
23.4833
34.3342
42.8487
63.2384
77.1717
82.2231
86.6308
105.0782
126.3952
161.0170
194.0500
209.8516
227.1203
245.1606
262.3060
288.9211
301.2063
314.2884
319.4913
336.5654
337.6864
371.0031
386.6699
392.0400
405.1037
416.7266
430.9813
452.1011
470.6287
500.7617
530.1012
545.3211
554.9574
587.7558
620.3720
631.0438
651.6140
673.7098
703.2196
712.2234
722.7202
748.1568
775.6973
783.0124
809.3880
841.4038
844.9473
860.1062
871.0467
877.9625
910.1411
916.9709
938.7047
944.5410
946.8885
948.8626
971.5286
973.7479
987.7082
989.7130
995.1543
1009.7438
1010.9572
1020.7662
1022.3149
1030.4160
1037.3343
1044.0933
1063.5816
1073.3917
1107.4498
1107.7229
1133.9583
1142.8167
1182.1280
1187.5630
1197.4913
1209.9327
1217.4024
1226.2498
1236.7950
1239.4182
1260.3343
1288.4248
1297.7115
1299.1341
1303.0763
1321.3788
1331.2679
1331.9242
1360.9628
1366.9013
1391.4425
1401.0099
1405.4332
1412.5823
1415.5525
1428.3736
1434.0267
1463.6958
1474.5982
1476.4305
1482.2578
1485.4665
1501.2569
1505.1044
1515.6900
1515.9685
1535.5790
1542.3275
1603.1464
1619.8921
1637.2028
1640.8883
3020.0994
3024.1572
3026.0816
3033.4083
3079.1809
3082.7354
3088.8063
3092.3670
3097.0562
3110.0597
3116.1021
3160.9985
3166.8251
3173.5128
3176.3291
3178.8762
3182.5754
3188.6058
3190.1918
3196.3485
3247.5543
3260.5576
3781.4405
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03924803
Eh
Energy
Value
Units
HF
-1091.039248
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03924803
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:
-1091.11232586
Eh
Energy
Value
Units
HF
-1091.1123259
Eh
Report data
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