GENERAL INFO
Title:
bitertanol_RS_CONF14_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205311
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:
-1091.03923840
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03923840
Eh
Zero-point correction
0.398580
Eh
Thermal correction to Energy
0.421015
Eh
Thermal correction to Enthalpy
0.421959
Eh
Thermal correction to Gibbs Free Energy
0.345938
Eh
Sum of electronic and zero-point Energies
-1090.640658
Eh
Sum of electronic and thermal Energies
-1090.618223
Eh
Sum of electronic and thermal Enthalpies
-1090.617279
Eh
Sum of electronic and thermal Free Energies
-1090.693301
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.0884
35.8550
43.1186
58.2066
63.7880
79.5818
84.5132
94.7787
100.0165
132.1604
176.8917
183.8094
216.7364
228.5599
247.8472
267.7335
289.2916
293.1193
311.9966
329.5256
333.2914
354.2738
361.8869
382.0335
389.5128
409.4682
416.0259
429.1910
438.0665
476.3188
510.1642
533.2384
551.3437
562.6113
590.9167
615.5186
631.0077
652.2592
677.9261
690.8389
710.8593
723.4583
736.1001
776.6564
778.5392
814.5213
834.0754
843.4373
855.3445
858.3677
877.5890
911.0442
918.6466
935.4895
943.7934
949.2268
952.4598
968.1387
972.5222
985.1839
993.4772
1008.0713
1009.5232
1017.5913
1020.6092
1025.1141
1034.8159
1040.6642
1054.0338
1066.3675
1075.4859
1098.7375
1106.1987
1142.6819
1151.0194
1181.7699
1192.6411
1201.1926
1208.6308
1215.6729
1220.8997
1232.7354
1237.7099
1259.9716
1295.2880
1299.3206
1301.5838
1304.7168
1323.8769
1337.9146
1348.2566
1360.6933
1363.8722
1394.8234
1398.2238
1401.1279
1403.8750
1416.6361
1433.8031
1439.6527
1466.7159
1475.4036
1475.4440
1483.2389
1487.9638
1499.9669
1506.3577
1517.1528
1519.7007
1530.6843
1545.9342
1603.7629
1620.0177
1637.2046
1644.7023
3000.5070
3019.7876
3023.5033
3031.0123
3078.3259
3083.0689
3086.0860
3095.1853
3112.0851
3117.3874
3127.8440
3160.2420
3166.0718
3174.2718
3176.5610
3179.4742
3182.4339
3189.0734
3191.5451
3217.5378
3250.7876
3266.2076
3786.9920
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03923840
Eh
Energy
Value
Units
HF
-1091.0392384
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03923840
Eh
Energy
Value
Units
HF
-1091.0392384
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.11252812
Eh
Energy
Value
Units
HF
-1091.1125281
Eh
Report data
This HTML file