GENERAL INFO
Title:
metconazole_cis_CONF44_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202896
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
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07045096
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07045096
Eh
Zero-point correction
0.369244
Eh
Thermal correction to Energy
0.389413
Eh
Thermal correction to Enthalpy
0.390357
Eh
Thermal correction to Gibbs Free Energy
0.319707
Eh
Sum of electronic and zero-point Energies
-1360.701207
Eh
Sum of electronic and thermal Energies
-1360.681038
Eh
Sum of electronic and thermal Enthalpies
-1360.680094
Eh
Sum of electronic and thermal Free Energies
-1360.750744
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.1838
37.5248
45.7423
57.2533
69.5865
80.5775
100.1000
135.0048
155.5359
181.6670
208.4946
233.6287
256.3827
262.9796
284.3025
298.2130
312.3800
322.2880
335.2400
364.4010
375.1199
403.9616
406.5143
412.0774
420.3644
427.6191
448.9691
485.3745
530.7910
551.3372
579.2212
643.6552
644.5991
654.7116
678.0003
689.6448
723.3614
730.2457
774.9036
780.0311
818.8006
836.6371
854.8761
863.3092
884.6492
896.3721
901.8748
911.1245
926.1866
942.8107
953.5782
966.3289
968.1568
988.0026
992.3771
1011.9808
1018.7322
1025.4653
1037.1024
1048.0717
1075.6190
1088.8271
1091.0572
1109.5844
1120.1842
1128.9746
1143.7310
1192.0534
1197.7832
1203.6139
1215.5845
1225.2036
1232.9305
1241.9009
1267.0399
1272.8468
1286.2461
1306.2962
1318.3719
1320.7583
1330.7825
1332.9778
1340.1496
1352.2016
1358.4427
1384.6888
1397.0509
1401.7816
1416.9644
1422.9319
1431.2979
1462.8131
1476.7934
1481.4674
1484.5542
1488.2220
1490.3950
1495.3290
1506.5978
1508.1495
1514.8358
1536.2600
1610.1705
1626.4505
3020.4690
3028.0900
3036.2992
3046.7859
3059.4390
3065.9385
3072.5025
3080.7402
3084.7220
3088.3202
3089.7026
3091.2095
3100.2577
3107.1996
3164.7041
3174.2645
3177.3140
3197.4612
3201.0937
3258.3271
3278.3538
3790.0413
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07045096
Eh
Energy
Value
Units
HF
-1361.070451
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07045096
Eh
Energy
Value
Units
HF
-1361.070451
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.13248769
Eh
Energy
Value
Units
HF
-1361.1324877
Eh
Report data
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