GENERAL INFO
Title:
triadimenol_RS_CONF31_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201055
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:
-1319.53265507
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53265507
Eh
Zero-point correction
0.307849
Eh
Thermal correction to Energy
0.327048
Eh
Thermal correction to Enthalpy
0.327992
Eh
Thermal correction to Gibbs Free Energy
0.258988
Eh
Sum of electronic and zero-point Energies
-1319.224806
Eh
Sum of electronic and thermal Energies
-1319.205607
Eh
Sum of electronic and thermal Enthalpies
-1319.204663
Eh
Sum of electronic and thermal Free Energies
-1319.273667
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.8525
42.7264
50.2360
64.4625
79.2268
97.0482
99.3726
118.5595
195.5318
198.1194
216.0431
235.5104
260.0862
277.6778
283.3802
301.3907
306.0554
318.6810
324.7612
363.6435
382.9988
390.5199
403.4065
411.5345
427.5565
480.3442
509.6906
533.2528
549.9692
593.8587
642.2750
661.6104
671.2812
699.2154
714.4210
767.9535
811.3113
817.6789
837.6659
839.0483
889.7964
915.0584
918.3785
921.9014
943.6460
948.0447
952.5278
972.0290
975.0368
1001.2710
1017.0902
1018.3255
1032.7587
1049.7867
1071.1658
1094.3852
1105.4938
1129.3750
1140.5764
1192.0836
1198.2981
1215.1070
1227.2265
1232.2027
1243.0938
1256.5831
1288.5215
1296.1388
1319.2555
1327.0663
1340.0595
1360.3485
1393.1533
1396.6765
1401.9464
1414.1915
1419.9833
1428.9077
1433.8574
1467.5411
1471.9720
1476.3241
1482.1540
1494.6503
1498.2202
1510.8732
1513.3218
1540.1004
1617.5828
1627.0505
3021.8235
3024.9468
3030.8071
3035.9797
3083.4943
3085.4260
3090.7243
3095.1717
3110.9631
3111.0842
3123.9574
3193.7013
3201.4565
3208.1413
3224.7277
3263.2388
3270.2804
3781.2843
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53265507
Eh
Energy
Value
Units
HF
-1319.5326551
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53265507
Eh
Energy
Value
Units
HF
-1319.5326551
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.59483962
Eh
Energy
Value
Units
HF
-1319.5948396
Eh
Report data
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