GENERAL INFO
Title:
bitertanol_RS_CONF37_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205258
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:
-1091.03114150
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03114150
Eh
Zero-point correction
0.398111
Eh
Thermal correction to Energy
0.420726
Eh
Thermal correction to Enthalpy
0.421670
Eh
Thermal correction to Gibbs Free Energy
0.344455
Eh
Sum of electronic and zero-point Energies
-1090.633030
Eh
Sum of electronic and thermal Energies
-1090.610415
Eh
Sum of electronic and thermal Enthalpies
-1090.609471
Eh
Sum of electronic and thermal Free Energies
-1090.686687
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.8516
24.6619
34.5417
42.6395
66.5779
79.0561
83.8358
92.3518
99.1667
116.4129
168.7931
191.6803
205.1485
228.3068
249.1683
267.3870
284.5807
292.8008
307.2217
309.8548
326.3237
344.4775
369.2701
389.8088
400.0646
411.9246
416.1821
430.6798
433.5989
472.7563
508.4083
526.2434
544.8655
554.4232
587.6645
618.9612
630.3122
651.1940
675.8755
686.9159
711.9752
722.4925
746.3905
776.0805
783.8405
811.2708
839.8229
847.6929
860.2063
871.0941
890.7886
908.2257
918.1835
929.3537
940.0836
943.3311
948.6204
972.4548
972.7428
991.2100
993.3933
996.6782
1010.0364
1012.0591
1020.2170
1021.6723
1033.1713
1037.2283
1041.9141
1062.3304
1071.3514
1101.1481
1105.7336
1131.5752
1134.7898
1178.2891
1188.1139
1192.4911
1207.2681
1211.4566
1223.2646
1232.4636
1245.3492
1260.6794
1293.8341
1297.7571
1299.4809
1301.9605
1320.9596
1328.9964
1333.5802
1361.1742
1363.2540
1395.6312
1397.6828
1400.4850
1402.3521
1414.8128
1427.3158
1428.0078
1470.8289
1473.1970
1473.7465
1476.3364
1484.2354
1491.8663
1497.7251
1515.0078
1515.2602
1538.2743
1544.0938
1602.8382
1619.6574
1635.8769
1640.2985
3010.7307
3022.1737
3026.3819
3032.7054
3082.6768
3086.6585
3089.0285
3099.0496
3109.9142
3118.9300
3119.6541
3165.2314
3170.8399
3178.0481
3180.7687
3182.5682
3186.2102
3192.8547
3194.2125
3197.7132
3264.6934
3277.7980
3776.7679
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03114150
Eh
Energy
Value
Units
HF
-1091.0311415
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03114150
Eh
Energy
Value
Units
HF
-1091.0311415
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.10380867
Eh
Energy
Value
Units
HF
-1091.1038087
Eh
Report data
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