GENERAL INFO
Title:
bitertanol_RR_CONF9_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205356
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:
-1091.03074428
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03074428
Eh
Zero-point correction
0.398419
Eh
Thermal correction to Energy
0.421045
Eh
Thermal correction to Enthalpy
0.421989
Eh
Thermal correction to Gibbs Free Energy
0.344207
Eh
Sum of electronic and zero-point Energies
-1090.632325
Eh
Sum of electronic and thermal Energies
-1090.609699
Eh
Sum of electronic and thermal Enthalpies
-1090.608755
Eh
Sum of electronic and thermal Free Energies
-1090.686537
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.5508
25.6099
40.1283
47.4316
51.5897
56.1470
66.9748
73.3215
87.0638
140.4448
168.8169
186.8866
227.3179
237.1392
249.2748
270.0770
287.2756
298.1539
305.0675
333.7394
344.1349
349.8279
363.3450
382.9294
395.7390
403.0988
415.7213
425.9230
438.9731
471.1851
506.2426
534.1824
550.1930
560.0004
611.5324
616.7308
630.5561
651.7799
674.2087
688.9722
711.1391
730.6489
734.5910
760.8331
779.1236
811.2721
826.8010
839.9766
851.6668
859.9340
890.3582
908.1682
912.3721
923.3782
937.5923
945.8201
948.5119
965.8211
972.2406
984.8255
996.3166
1008.8965
1011.4573
1017.7800
1023.6863
1033.7464
1036.7132
1048.0017
1054.2725
1062.4162
1100.0072
1104.7148
1113.7829
1127.7131
1146.0551
1178.6549
1196.2336
1203.5372
1205.8320
1211.7371
1224.0370
1238.4816
1243.7604
1262.7722
1287.7295
1294.4457
1299.0437
1302.9270
1323.2453
1330.3659
1341.4360
1353.8512
1359.9586
1395.4736
1396.6913
1402.9381
1409.9061
1425.3449
1431.7911
1435.4325
1473.7050
1474.5241
1475.3396
1481.0121
1483.5401
1494.4338
1503.8473
1505.3237
1514.2315
1534.1496
1542.0614
1601.9867
1618.4916
1635.2000
1642.6833
3019.3355
3021.8795
3028.7111
3067.3543
3082.6561
3083.6460
3086.6220
3089.9029
3098.6653
3100.1831
3117.3533
3164.8867
3170.5081
3178.1782
3180.4070
3182.6320
3186.1064
3193.1335
3195.5923
3211.3394
3264.1291
3275.8739
3786.6589
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03074428
Eh
Energy
Value
Units
HF
-1091.0307443
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03074428
Eh
Energy
Value
Units
HF
-1091.0307443
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.10383332
Eh
Energy
Value
Units
HF
-1091.1038333
Eh
Report data
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