GENERAL INFO
Title:
bitertanol_RR_CONF4_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205394
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
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03184690
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03184690
Eh
Zero-point correction
0.398449
Eh
Thermal correction to Energy
0.421030
Eh
Thermal correction to Enthalpy
0.421974
Eh
Thermal correction to Gibbs Free Energy
0.345039
Eh
Sum of electronic and zero-point Energies
-1090.633398
Eh
Sum of electronic and thermal Energies
-1090.610817
Eh
Sum of electronic and thermal Enthalpies
-1090.609873
Eh
Sum of electronic and thermal Free Energies
-1090.686808
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.4375
23.5228
45.1808
58.1879
61.8853
73.7584
79.0303
91.8603
110.6202
134.8672
164.0551
187.9859
212.5458
237.6323
240.4460
260.3684
285.9777
299.5553
306.7559
320.3894
328.4224
332.1405
340.9301
363.6733
380.5074
408.1329
415.7427
426.8470
438.3508
470.0011
507.2378
536.3520
554.7576
571.7963
603.1577
630.0957
640.2811
651.5483
685.5716
709.5610
711.5096
718.2077
733.6781
775.9957
778.2494
818.9187
830.7418
852.3986
855.7679
859.6923
889.2172
903.8876
912.0293
935.1730
936.8302
945.2829
949.3078
967.7966
974.3333
983.6136
986.0659
993.5452
1008.8750
1009.0400
1017.9288
1030.6123
1034.3265
1038.8098
1050.5578
1060.8604
1067.1809
1098.8136
1105.4739
1132.6128
1147.7072
1178.0266
1193.5981
1196.9889
1204.2958
1209.6492
1226.7602
1231.5497
1239.1226
1259.9000
1295.6985
1298.4456
1303.3482
1305.3433
1324.1907
1341.2571
1344.0713
1360.9821
1374.7401
1392.7695
1397.7238
1399.8648
1404.7889
1419.2709
1431.4756
1435.2062
1470.7517
1474.2133
1474.3580
1479.2034
1481.4332
1495.1857
1504.1727
1514.3386
1515.8797
1535.8416
1543.1747
1602.6417
1618.9239
1635.2360
1642.4424
3017.2777
3020.1851
3024.5463
3037.5255
3083.1185
3086.5082
3094.5197
3097.3935
3100.9548
3122.8264
3126.8157
3164.3617
3169.6028
3177.7519
3180.4689
3182.7071
3185.4488
3192.6213
3195.2940
3218.1396
3261.2077
3292.5424
3791.9964
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03184690
Eh
Energy
Value
Units
HF
-1091.0318469
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03184690
Eh
Energy
Value
Units
HF
-1091.0318469
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.10480015
Eh
Energy
Value
Units
HF
-1091.1048002
Eh
Report data
This HTML file