GENERAL INFO
Title:
metconazole_cis_CONF20_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202908
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:
-1361.07135748
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07135748
Eh
Zero-point correction
0.369523
Eh
Thermal correction to Energy
0.389448
Eh
Thermal correction to Enthalpy
0.390392
Eh
Thermal correction to Gibbs Free Energy
0.320487
Eh
Sum of electronic and zero-point Energies
-1360.701834
Eh
Sum of electronic and thermal Energies
-1360.681910
Eh
Sum of electronic and thermal Enthalpies
-1360.680966
Eh
Sum of electronic and thermal Free Energies
-1360.750870
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.7175
31.4824
47.1302
73.9235
86.6218
97.8127
123.1283
130.8722
153.7213
189.2792
217.2019
239.1244
263.2796
283.9133
290.0898
302.5694
319.3705
324.9221
331.8969
360.2143
386.0311
396.3294
406.3444
420.4100
433.3949
436.0652
468.7770
494.0966
518.7730
554.3615
596.7548
643.3674
647.6689
661.2888
675.0442
689.5008
696.4304
730.6423
740.2799
781.4341
820.7568
835.0526
847.4754
871.5722
884.2462
887.8511
910.7736
930.3875
932.8394
941.3602
942.9425
961.6847
967.5896
985.6978
993.2071
1009.0812
1025.3918
1026.5277
1037.8845
1056.6416
1080.6162
1090.3921
1094.5545
1114.2609
1132.1125
1137.2838
1150.2790
1198.9500
1201.8671
1211.1588
1219.5644
1225.2961
1234.7742
1239.6745
1265.3054
1275.7003
1291.0753
1311.8896
1316.9679
1320.3057
1327.2370
1337.9770
1344.8171
1349.6311
1375.4137
1378.6509
1392.0048
1406.5681
1417.5144
1424.6763
1432.3360
1473.7136
1477.2591
1478.4623
1480.4605
1491.5952
1492.3411
1498.8469
1499.9081
1510.2695
1514.5102
1537.4593
1610.4397
1626.4205
3027.9954
3028.6942
3031.6094
3036.1751
3044.1784
3055.6371
3068.3049
3086.0276
3086.6312
3089.9734
3092.1258
3104.4366
3110.1985
3111.2305
3162.6492
3169.9506
3177.6644
3198.5463
3200.3022
3262.5629
3272.8508
3660.4469
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07135748
Eh
Energy
Value
Units
HF
-1361.0713575
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07135748
Eh
Energy
Value
Units
HF
-1361.0713575
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.13329756
Eh
Energy
Value
Units
HF
-1361.1332976
Eh
Report data
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