GENERAL INFO
Title:
triadimenol_RS_CONF5_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201052
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C14H18ClN3O2
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:
-1319.53179190
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53179190
Eh
Zero-point correction
0.307823
Eh
Thermal correction to Energy
0.327040
Eh
Thermal correction to Enthalpy
0.327984
Eh
Thermal correction to Gibbs Free Energy
0.258468
Eh
Sum of electronic and zero-point Energies
-1319.223969
Eh
Sum of electronic and thermal Energies
-1319.204752
Eh
Sum of electronic and thermal Enthalpies
-1319.203808
Eh
Sum of electronic and thermal Free Energies
-1319.273324
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.2992
32.3659
39.8612
63.2535
86.5291
94.3691
96.7993
123.0278
196.8014
200.9610
218.8844
232.1218
256.2572
276.4952
284.2973
293.1726
321.2619
325.1206
334.4585
362.5042
377.2321
389.1661
404.4666
411.0506
424.3125
480.4890
513.5733
534.0878
550.3152
592.3936
642.4203
663.0042
677.4022
688.1994
711.5049
768.5689
811.3362
817.2737
837.6820
840.0566
891.1801
914.2587
916.0931
931.7110
943.0583
948.9324
952.7200
971.6198
976.2862
1013.7819
1019.7420
1021.7635
1030.2340
1045.3435
1071.9154
1094.4348
1099.3878
1130.5884
1143.2244
1188.3124
1200.0873
1213.5717
1219.3714
1229.5307
1234.1001
1256.5219
1294.1856
1297.7783
1317.7868
1335.0404
1337.2348
1361.4786
1394.8944
1397.9293
1399.0008
1402.5737
1418.0418
1427.7921
1438.2530
1467.7687
1473.5520
1475.9100
1483.0921
1490.3253
1497.5968
1515.2720
1516.3938
1537.6224
1619.3403
1627.3363
3010.3916
3022.1472
3027.0481
3033.4817
3082.7281
3087.4811
3089.8008
3098.9952
3110.3712
3121.4150
3122.4481
3193.2161
3201.3198
3208.0077
3221.5628
3263.2000
3276.2107
3779.5985
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53179190
Eh
Energy
Value
Units
HF
-1319.5317919
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53179190
Eh
Energy
Value
Units
HF
-1319.5317919
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.59390898
Eh
Energy
Value
Units
HF
-1319.593909
Eh
Report data
This HTML file