GENERAL INFO
Title:
bitertanol_RR_CONF52_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205383
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:
-1091.03059550
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03059550
Eh
Zero-point correction
0.398486
Eh
Thermal correction to Energy
0.421057
Eh
Thermal correction to Enthalpy
0.422001
Eh
Thermal correction to Gibbs Free Energy
0.344635
Eh
Sum of electronic and zero-point Energies
-1090.632109
Eh
Sum of electronic and thermal Energies
-1090.609538
Eh
Sum of electronic and thermal Enthalpies
-1090.608594
Eh
Sum of electronic and thermal Free Energies
-1090.685960
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.1051
24.9941
40.7097
52.3821
56.6419
62.7863
70.1511
77.0500
89.0260
139.5629
168.9897
189.1002
225.3060
237.6011
247.9180
266.3697
285.6483
296.1860
304.2061
333.8725
341.8438
346.6461
365.4169
394.9387
397.6665
405.0895
415.7758
425.8263
438.6902
474.1480
505.8641
532.1955
551.1299
559.9557
610.2776
616.2282
630.5352
652.1120
675.8689
689.7563
711.1239
730.7748
734.5560
758.1585
779.0708
812.4194
826.6259
840.4114
851.5136
860.0380
890.9565
910.0364
915.2902
924.5163
937.6437
947.4898
947.8237
965.4855
973.5305
984.3869
996.4327
1008.9092
1011.5545
1017.8358
1023.4567
1029.2806
1036.2369
1045.6713
1062.0315
1072.5225
1098.2520
1104.8231
1114.2316
1128.7301
1146.3695
1178.8583
1191.6260
1195.9494
1204.4378
1212.4321
1220.8798
1236.7242
1244.4103
1257.7943
1290.0285
1295.1098
1298.1967
1302.8572
1321.0147
1331.2832
1341.3134
1351.7254
1360.1666
1395.4032
1396.2500
1403.4604
1410.5598
1414.2769
1429.0548
1435.5383
1473.6765
1474.6214
1475.6604
1480.0433
1481.0785
1495.6231
1499.2268
1507.0784
1514.4377
1534.0517
1542.2406
1602.0483
1618.5592
1635.2401
1642.6369
3020.4224
3024.7480
3029.1609
3034.0746
3082.5422
3084.0366
3089.8411
3099.9267
3100.4450
3103.9631
3121.9174
3164.9421
3170.5826
3178.1792
3180.3981
3182.6523
3186.1917
3193.1927
3195.6458
3211.6469
3264.7661
3274.8306
3812.7199
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03059550
Eh
Energy
Value
Units
HF
-1091.0305955
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03059550
Eh
Energy
Value
Units
HF
-1091.0305955
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.10367877
Eh
Energy
Value
Units
HF
-1091.1036788
Eh
Report data
This HTML file