GENERAL INFO
Title:
bitertanol_RS_CONF1_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205316
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:
-1091.04110524
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.04110524
Eh
Zero-point correction
0.398144
Eh
Thermal correction to Energy
0.420915
Eh
Thermal correction to Enthalpy
0.421859
Eh
Thermal correction to Gibbs Free Energy
0.344023
Eh
Sum of electronic and zero-point Energies
-1090.642961
Eh
Sum of electronic and thermal Energies
-1090.620191
Eh
Sum of electronic and thermal Enthalpies
-1090.619247
Eh
Sum of electronic and thermal Free Energies
-1090.697082
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.4374
28.5940
38.7225
40.2377
55.4697
66.8239
72.4190
75.5837
91.6551
128.3376
168.3839
176.9091
221.7364
238.6864
253.7506
259.1361
273.5430
284.9314
305.6600
307.6386
322.0261
327.7371
338.3464
371.1771
382.1315
407.0775
416.4467
424.1293
428.2320
468.0092
516.9899
542.0822
553.4986
560.6851
586.4875
630.8617
651.3349
663.1344
688.6306
694.0182
710.8947
734.3258
757.4655
767.0043
777.3539
818.0485
825.8265
849.8006
858.4772
873.9945
878.0029
889.3581
903.9115
934.9668
943.0766
945.4652
949.5471
962.3084
971.8986
981.0713
984.2119
994.0374
1008.0910
1009.9529
1018.4063
1034.0834
1039.5412
1040.9290
1049.8718
1064.0357
1075.1212
1106.6745
1115.1112
1140.9067
1150.3369
1181.9915
1194.4813
1206.7245
1207.6501
1214.3610
1222.8112
1234.4037
1243.0007
1260.8727
1283.2636
1295.7832
1299.9966
1304.2767
1326.2079
1341.7061
1347.1444
1361.5445
1375.8650
1391.8582
1399.8297
1402.7848
1411.3837
1423.4921
1432.5264
1438.3823
1475.4899
1475.8029
1477.7220
1480.2653
1485.0167
1497.5861
1505.1101
1514.4119
1517.7865
1525.6341
1545.0389
1603.9174
1620.1413
1637.3149
1644.9300
3016.3636
3019.4956
3026.6715
3064.3332
3077.3801
3079.5916
3083.2096
3084.8340
3099.1669
3108.6248
3118.9612
3160.2934
3165.9125
3174.1011
3176.9089
3178.9323
3181.7869
3189.1208
3192.4867
3204.8128
3248.5259
3273.8058
3788.5101
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.04110524
Eh
Energy
Value
Units
HF
-1091.0411052
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.04110524
Eh
Energy
Value
Units
HF
-1091.0411052
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.11452048
Eh
Energy
Value
Units
HF
-1091.1145205
Eh
Report data
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