GENERAL INFO
Title:
bitertanol_RS_CONF15_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205310
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:
-1091.03923835
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03923835
Eh
Zero-point correction
0.398583
Eh
Thermal correction to Energy
0.421016
Eh
Thermal correction to Enthalpy
0.421960
Eh
Thermal correction to Gibbs Free Energy
0.345945
Eh
Sum of electronic and zero-point Energies
-1090.640656
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
-1090.693293
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.1297
35.8846
43.1151
58.2107
63.7558
79.6083
84.5569
94.7721
100.0787
132.1846
176.9047
183.8156
216.7694
228.5595
247.8932
267.7642
289.3324
293.1566
312.0099
329.5760
333.3377
354.2862
362.3278
382.3549
389.5274
409.4969
416.0313
429.2016
438.0875
476.3096
510.1536
533.2330
551.3606
562.6239
590.9246
615.5221
631.0089
652.2687
677.9250
690.8434
710.8602
723.4763
736.0985
776.6851
778.5404
814.5155
834.0925
843.4684
855.3554
858.3681
877.5445
911.0080
918.6998
935.4892
943.8116
949.2734
952.4758
968.1540
972.5343
985.1971
993.4772
1008.0698
1009.5197
1017.6084
1020.6224
1025.1484
1034.8206
1040.6616
1054.0784
1066.3763
1075.5116
1098.6672
1106.2014
1142.6584
1151.0511
1181.7681
1192.6876
1201.2388
1208.6359
1215.6562
1220.9340
1232.7440
1237.7788
1260.0207
1295.2604
1299.3131
1301.6342
1304.7290
1323.8622
1337.8930
1348.2699
1360.6961
1363.8207
1394.7980
1398.1909
1401.1524
1403.8980
1416.6252
1433.8275
1439.6567
1466.6626
1475.4056
1475.4418
1483.2429
1487.9663
1499.9537
1506.3666
1517.1556
1519.7128
1530.6012
1545.9520
1603.7506
1620.0057
1637.1918
1644.7052
3000.4595
3019.7310
3023.4521
3030.9588
3078.2714
3083.0080
3086.0296
3095.1002
3111.9402
3117.2745
3127.8600
3160.2395
3166.0730
3174.2653
3176.5484
3179.4710
3182.4330
3189.0676
3191.5214
3217.5172
3250.7964
3266.2869
3786.9611
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03923835
Eh
Energy
Value
Units
HF
-1091.0392384
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03923835
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:
-1091.11252818
Eh
Energy
Value
Units
HF
-1091.1125282
Eh
Report data
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