GENERAL INFO
Title:
mefentrifluconazole_CONF1_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203006
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C18H15ClF3N3O2
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:
-1769.81556953
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81556953
Eh
Zero-point correction
0.308391
Eh
Thermal correction to Energy
0.330725
Eh
Thermal correction to Enthalpy
0.331669
Eh
Thermal correction to Gibbs Free Energy
0.255470
Eh
Sum of electronic and zero-point Energies
-1769.507178
Eh
Sum of electronic and thermal Energies
-1769.484845
Eh
Sum of electronic and thermal Enthalpies
-1769.483900
Eh
Sum of electronic and thermal Free Energies
-1769.560100
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1.1610
20.2325
24.4475
39.6579
50.3089
68.5891
85.3567
104.0679
126.5102
130.3547
142.1258
166.2481
190.5257
198.0328
231.0402
245.7378
281.6133
287.1307
305.5950
315.7575
335.9827
349.2439
355.8941
364.3062
373.7545
397.9742
411.1346
415.6467
426.9949
462.7029
472.6473
496.3533
515.6047
521.8728
561.3088
583.0117
598.2878
624.0284
639.5074
661.6855
666.0385
687.8261
688.2451
698.0237
722.7695
751.5465
762.0367
777.8892
820.8059
822.6284
846.6038
858.7517
884.6064
888.5003
908.3279
911.4655
912.5681
931.9007
939.7414
957.7853
968.4218
979.1039
990.9757
1023.8633
1026.7671
1040.6806
1056.1437
1081.2539
1090.2150
1101.1627
1108.4440
1127.0125
1130.2961
1132.3799
1164.5740
1193.9947
1205.3373
1216.3260
1238.5963
1249.0211
1253.4370
1273.7144
1287.6474
1312.1340
1317.0045
1320.4826
1327.3709
1336.1733
1354.8935
1378.1437
1393.1372
1412.6116
1428.9002
1442.3609
1472.0050
1479.7474
1488.0172
1499.9740
1510.6810
1526.1598
1538.4906
1608.0446
1620.9385
1624.3106
1649.9754
3044.2779
3105.8101
3113.4713
3139.3355
3174.4004
3195.2823
3197.2668
3204.2610
3208.1108
3209.3394
3225.6973
3228.2997
3259.5986
3270.2790
3792.3972
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81556953
Eh
Energy
Value
Units
HF
-1769.8155695
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81556953
Eh
Energy
Value
Units
HF
-1769.8155695
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.90795727
Eh
Energy
Value
Units
HF
-1769.9079573
Eh
Report data
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