GENERAL INFO
Title:
bitertanol_RR_CONF49_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205387
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:
-1091.03051482
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03051482
Eh
Zero-point correction
0.398555
Eh
Thermal correction to Energy
0.421149
Eh
Thermal correction to Enthalpy
0.422094
Eh
Thermal correction to Gibbs Free Energy
0.344353
Eh
Sum of electronic and zero-point Energies
-1090.631960
Eh
Sum of electronic and thermal Energies
-1090.609365
Eh
Sum of electronic and thermal Enthalpies
-1090.608421
Eh
Sum of electronic and thermal Free Energies
-1090.686162
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.1788
22.9206
41.1468
48.2330
55.5330
66.6546
71.6645
76.8465
90.9378
132.3218
175.8228
188.8526
228.8372
241.0497
254.7661
269.4316
274.0610
293.8010
301.7989
323.0838
336.0975
355.0041
375.2949
391.0141
397.2897
399.9102
414.9904
424.9516
429.1700
475.0106
511.1053
529.4224
550.7471
559.4380
610.7112
617.0176
630.7060
652.2506
675.3693
689.7209
710.1067
730.9014
734.6361
758.2231
778.5673
812.7993
828.0154
841.0558
851.6461
857.1898
890.8165
907.0783
916.2361
924.7723
936.0711
947.8046
948.1914
965.1086
973.9335
983.7624
994.0353
1008.8017
1010.0506
1017.7969
1023.2851
1029.8446
1037.2728
1045.3201
1062.3099
1073.1212
1098.0405
1105.6534
1114.9464
1129.5977
1148.3738
1178.8580
1193.7931
1196.3992
1205.5691
1216.3676
1223.1216
1238.1368
1245.7183
1258.9515
1292.0212
1296.1812
1299.3340
1303.2474
1323.4632
1337.7870
1344.8471
1353.2584
1361.6009
1396.3714
1398.5636
1403.6252
1412.6261
1422.5209
1429.2777
1436.6595
1472.9001
1474.5112
1475.5722
1480.7715
1482.7849
1496.2788
1500.9824
1508.2937
1515.7789
1533.6814
1543.8194
1602.5342
1619.0459
1635.4686
1642.7701
3020.4191
3025.1123
3030.0432
3035.8238
3082.2402
3085.4008
3089.9670
3100.0750
3100.3385
3103.8936
3118.5133
3164.7736
3170.1418
3177.7021
3180.5204
3182.8571
3186.1375
3193.1542
3195.7614
3211.4446
3263.8205
3274.6536
3808.5553
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03051482
Eh
Energy
Value
Units
HF
-1091.0305148
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03051482
Eh
Energy
Value
Units
HF
-1091.0305148
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.10358195
Eh
Energy
Value
Units
HF
-1091.1035819
Eh
Report data
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