GENERAL INFO
Title:
metconazole_cis_CONF35_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202924
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C17H22ClN3O
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
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07650672
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07650672
Eh
Zero-point correction
0.368990
Eh
Thermal correction to Energy
0.389369
Eh
Thermal correction to Enthalpy
0.390313
Eh
Thermal correction to Gibbs Free Energy
0.318703
Eh
Sum of electronic and zero-point Energies
-1360.707517
Eh
Sum of electronic and thermal Energies
-1360.687138
Eh
Sum of electronic and thermal Enthalpies
-1360.686194
Eh
Sum of electronic and thermal Free Energies
-1360.757804
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.7566
33.1774
38.2857
59.7215
73.3819
81.6848
98.1057
124.9047
141.4257
161.8102
205.7819
240.6678
255.8417
274.8084
282.6136
290.6565
293.1924
303.5745
321.6524
344.6962
367.4936
391.6764
395.5530
408.1679
419.7966
426.2955
444.2551
486.3551
523.7466
542.2239
597.5046
644.3708
644.8997
656.2039
682.7480
691.8347
716.9668
736.8318
764.7178
787.1904
817.6554
833.7729
854.1830
872.0009
879.9671
883.8047
897.9733
899.4403
939.5467
948.2652
952.3434
963.1472
965.1522
982.8422
995.0989
1018.3571
1025.8455
1028.3733
1040.1984
1057.7788
1068.8890
1091.8791
1104.5721
1116.2117
1124.6648
1143.5597
1145.5806
1191.8785
1201.6597
1204.2597
1222.0327
1225.0357
1226.3375
1235.4055
1264.5409
1278.1993
1290.5958
1301.4441
1318.5105
1325.1000
1332.3324
1337.5192
1345.1134
1355.3727
1372.9023
1384.9291
1400.2156
1404.4633
1410.4158
1427.1394
1432.2556
1461.3399
1478.2445
1483.7462
1487.7897
1490.3006
1498.3634
1501.0120
1507.5430
1513.8780
1515.5858
1532.5707
1611.0152
1627.6970
3014.7041
3026.6521
3031.3561
3038.4952
3040.9177
3049.7375
3067.1654
3084.6335
3085.9632
3086.6330
3088.6273
3090.7960
3106.4798
3111.4897
3160.6272
3164.1893
3170.5174
3195.4838
3197.5563
3247.4471
3276.1730
3807.8904
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07650672
Eh
Energy
Value
Units
HF
-1361.0765067
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07650672
Eh
Energy
Value
Units
HF
-1361.0765067
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.13880995
Eh
Energy
Value
Units
HF
-1361.1388099
Eh
Report data
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