GENERAL INFO
Title:
bitertanol_RR_CONF39_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205395
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:
-1091.03020164
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03020164
Eh
Zero-point correction
0.398337
Eh
Thermal correction to Energy
0.420997
Eh
Thermal correction to Enthalpy
0.421941
Eh
Thermal correction to Gibbs Free Energy
0.345153
Eh
Sum of electronic and zero-point Energies
-1090.631865
Eh
Sum of electronic and thermal Energies
-1090.609205
Eh
Sum of electronic and thermal Enthalpies
-1090.608261
Eh
Sum of electronic and thermal Free Energies
-1090.685048
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.6023
27.9493
44.8808
58.1029
60.1357
69.3632
79.0369
94.1803
118.7557
128.2002
166.1880
188.9061
208.0089
216.9774
234.5916
248.0322
272.1308
282.5571
294.3086
305.7585
324.2703
341.5010
356.1464
385.6084
394.5912
406.4216
416.6086
417.6303
428.2612
467.2809
516.9722
541.3483
546.9830
570.7991
602.6404
630.0266
636.3739
651.3996
684.9838
708.5910
710.5977
718.9631
735.2662
778.1816
778.9323
809.7670
832.0893
848.8998
853.7962
859.8676
889.2328
906.0292
912.1880
935.8056
936.1016
944.2070
948.5026
968.0919
972.3893
985.6741
986.4646
996.2711
1008.9736
1010.0867
1018.2148
1031.5868
1036.8929
1040.2572
1049.7021
1061.3422
1070.0176
1098.7713
1104.7029
1131.5537
1148.5573
1178.4263
1196.1340
1202.1362
1205.8268
1211.3876
1218.5958
1235.6213
1241.7731
1243.7248
1269.5659
1298.3134
1299.2609
1304.0246
1324.3773
1344.1472
1347.0648
1359.1585
1372.8416
1394.3368
1398.6343
1399.5770
1408.1506
1423.3951
1427.1851
1434.8854
1471.2363
1473.3956
1474.4769
1478.1950
1488.9359
1496.3915
1504.0681
1512.3604
1514.2755
1536.7750
1542.9521
1602.3175
1618.7303
1634.8769
1642.3204
3017.8322
3021.9607
3031.8367
3036.3973
3082.2434
3084.2422
3088.6340
3093.0897
3096.9193
3119.4910
3133.8206
3164.5439
3170.1016
3177.9864
3180.4287
3183.1219
3186.0566
3192.7981
3195.2741
3219.3585
3262.4765
3293.0708
3826.1076
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03020164
Eh
Energy
Value
Units
HF
-1091.0302016
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03020164
Eh
Energy
Value
Units
HF
-1091.0302016
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.10313630
Eh
Energy
Value
Units
HF
-1091.1031363
Eh
Report data
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