GENERAL INFO
Title:
myclobutanil_CONF80_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202727
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C15H17ClN4
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:
-1261.31019083
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31019083
Eh
Zero-point correction
0.299117
Eh
Thermal correction to Energy
0.318106
Eh
Thermal correction to Enthalpy
0.319050
Eh
Thermal correction to Gibbs Free Energy
0.248828
Eh
Sum of electronic and zero-point Energies
-1261.011074
Eh
Sum of electronic and thermal Energies
-1260.992085
Eh
Sum of electronic and thermal Enthalpies
-1260.991141
Eh
Sum of electronic and thermal Free Energies
-1261.061363
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.3363
30.1282
34.1732
56.4994
64.7398
69.4648
102.7108
112.8786
132.5828
143.6944
171.0841
180.1885
216.0481
237.1469
252.4633
298.0060
318.6422
332.7599
378.3361
389.6664
408.6842
416.9006
434.4530
472.0066
531.3200
538.1548
630.5529
643.8141
656.2632
673.7800
689.3855
732.8665
741.0453
755.2016
782.5352
799.1285
833.3203
845.4174
859.3124
891.1024
899.9568
911.1522
913.1811
932.8513
964.7867
981.7837
993.0802
1010.3384
1022.3719
1027.9079
1051.8336
1063.5627
1085.8883
1099.0655
1126.3116
1128.6993
1150.7801
1165.3268
1188.1969
1218.5809
1232.8330
1239.8594
1267.2484
1285.0231
1296.6342
1316.2955
1335.9874
1338.6144
1342.3020
1363.0860
1374.2323
1390.2675
1396.3529
1406.1793
1414.2025
1431.5458
1466.3884
1472.5785
1473.3096
1483.9819
1488.6203
1489.3804
1492.6676
1522.9387
1536.9123
1611.9899
1629.8993
2304.1107
3009.5939
3016.6071
3020.2165
3044.0876
3048.5925
3059.8322
3076.6491
3084.8115
3105.2605
3115.6513
3165.7177
3190.1705
3195.5828
3206.1872
3208.9188
3261.4573
3275.8795
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31019083
Eh
Energy
Value
Units
HF
-1261.3101908
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31019083
Eh
Energy
Value
Units
HF
-1261.3101908
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.36811908
Eh
Energy
Value
Units
HF
-1261.3681191
Eh
Report data
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