GENERAL INFO
Title:
triticonazole_E_CONF1_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201022
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C17H20ClN3O
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:
-1359.83879346
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.83879346
Eh
Zero-point correction
0.344907
Eh
Thermal correction to Energy
0.364741
Eh
Thermal correction to Enthalpy
0.365685
Eh
Thermal correction to Gibbs Free Energy
0.296595
Eh
Sum of electronic and zero-point Energies
-1359.493887
Eh
Sum of electronic and thermal Energies
-1359.474053
Eh
Sum of electronic and thermal Enthalpies
-1359.473108
Eh
Sum of electronic and thermal Free Energies
-1359.542198
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.9174
38.4004
56.6288
80.1308
93.8655
98.9855
121.4813
136.2676
166.9904
172.7215
187.7843
232.7528
238.3293
261.5545
272.3186
302.7693
310.0829
319.2619
340.8306
360.5611
375.6810
396.0238
414.2225
426.1834
457.6183
471.7482
491.5248
493.4238
524.0748
567.1927
602.0880
639.1377
643.2119
654.4475
681.7273
687.6658
709.2300
733.2799
749.4011
784.3473
827.0386
838.0453
849.4702
862.0219
881.2828
902.1724
910.6861
914.3553
936.2794
940.3773
962.9751
970.7276
985.5954
990.3863
1005.1779
1013.7079
1020.0846
1025.3211
1028.9450
1064.2929
1091.2822
1093.0730
1129.3003
1137.1981
1139.8309
1146.1295
1192.3193
1205.3111
1215.3727
1231.0194
1236.8398
1246.5795
1251.8567
1269.4770
1293.4868
1301.7950
1314.7767
1326.7357
1331.1654
1340.7072
1368.1031
1381.9423
1391.9615
1399.8362
1408.2907
1417.2839
1426.0923
1459.2047
1470.3676
1476.6108
1479.3008
1489.5059
1494.0271
1501.4300
1503.1147
1514.2956
1538.7077
1598.7858
1623.6685
1709.1017
3022.8440
3029.0128
3038.3382
3046.4616
3069.0612
3083.4912
3088.4493
3090.7385
3092.5317
3096.5547
3101.5148
3103.9356
3159.8925
3178.4769
3196.1160
3200.9621
3217.9717
3262.7404
3268.4885
3654.2390
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.83879346
Eh
Energy
Value
Units
HF
-1359.8387935
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.83879346
Eh
Energy
Value
Units
HF
-1359.8387935
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.90213799
Eh
Energy
Value
Units
HF
-1359.902138
Eh
Report data
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