GENERAL INFO
Title:
bitertanol_RS_CONF13_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205312
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:
-1091.03923841
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03923841
Eh
Zero-point correction
0.398576
Eh
Thermal correction to Energy
0.421013
Eh
Thermal correction to Enthalpy
0.421957
Eh
Thermal correction to Gibbs Free Energy
0.345929
Eh
Sum of electronic and zero-point Energies
-1090.640662
Eh
Sum of electronic and thermal Energies
-1090.618226
Eh
Sum of electronic and thermal Enthalpies
-1090.617282
Eh
Sum of electronic and thermal Free Energies
-1090.693309
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.0742
35.8664
43.0869
58.1543
63.7429
79.5671
84.5168
94.7356
99.9991
132.1494
176.8821
183.8008
216.7287
228.5631
247.8388
267.7027
289.2406
293.1206
311.9872
329.4654
333.2655
354.2658
361.3620
381.6247
389.4557
409.4646
416.0293
429.1941
438.0614
476.3096
510.1649
533.2361
551.3457
562.6165
590.9090
615.5136
631.0081
652.2623
677.9270
690.8400
710.8620
723.4601
736.1016
776.6667
778.5400
814.4997
834.0801
843.4467
855.3476
858.3689
877.5702
911.0381
918.6570
935.4910
943.8076
949.2413
952.4724
968.1414
972.5260
985.1871
993.4773
1008.0704
1009.5223
1017.6009
1020.6179
1025.1186
1034.8363
1040.6625
1054.0527
1066.3707
1075.4894
1098.7259
1106.1972
1142.6895
1151.0255
1181.7669
1192.6482
1201.2004
1208.6304
1215.6544
1220.9101
1232.7402
1237.7301
1259.9742
1295.2821
1299.3178
1301.5687
1304.7228
1323.8632
1337.8836
1348.2566
1360.6901
1363.8418
1394.8294
1398.2219
1401.1365
1403.8910
1416.6010
1433.8092
1439.6489
1466.7016
1475.3970
1475.4399
1483.2414
1487.9626
1499.9575
1506.3648
1517.1526
1519.7107
1530.6630
1545.9377
1603.7568
1620.0117
1637.1996
1644.6994
3000.4376
3019.7614
3023.4712
3030.9848
3078.2952
3083.0295
3086.0426
3095.1490
3112.0421
3117.3148
3127.8360
3160.2399
3166.0687
3174.2649
3176.5534
3179.4655
3182.4273
3189.0698
3191.5362
3217.5309
3250.7743
3266.2283
3787.0685
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03923841
Eh
Energy
Value
Units
HF
-1091.0392384
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03923841
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:
-1091.11252816
Eh
Energy
Value
Units
HF
-1091.1125282
Eh
Report data
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