GENERAL INFO
Title:
penconazole_CONF12_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202663
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C13H15Cl2N3
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:
-1589.34290880
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.34290880
Eh
Zero-point correction
0.262885
Eh
Thermal correction to Energy
0.279915
Eh
Thermal correction to Enthalpy
0.280859
Eh
Thermal correction to Gibbs Free Energy
0.215451
Eh
Sum of electronic and zero-point Energies
-1589.080024
Eh
Sum of electronic and thermal Energies
-1589.062994
Eh
Sum of electronic and thermal Enthalpies
-1589.062049
Eh
Sum of electronic and thermal Free Energies
-1589.127458
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.1449
28.8836
43.3133
56.7032
79.7661
82.0331
120.1854
141.7082
170.4557
174.5779
196.1289
219.1146
253.4305
295.2585
338.8099
355.6237
380.0790
393.5263
405.3015
413.7400
461.8821
518.8904
532.4487
588.3611
642.8526
664.7244
688.9580
694.6051
728.5420
738.1756
788.7659
809.5927
841.2925
863.0929
880.1089
882.6281
904.2717
907.0784
911.8847
969.4089
984.1513
1001.1232
1019.4742
1046.6243
1054.5437
1090.1460
1098.5066
1118.4801
1122.4461
1130.4388
1166.1748
1184.6808
1214.5268
1232.4758
1246.6476
1277.7928
1290.1341
1298.0959
1309.0789
1319.3970
1327.7869
1373.1024
1378.0536
1386.8687
1388.5931
1398.4667
1410.8411
1416.5919
1468.8305
1472.6951
1479.3626
1485.1522
1490.3563
1492.5753
1501.6950
1536.1176
1593.3698
1621.6216
3008.6719
3020.1523
3022.0881
3041.8058
3056.9460
3075.8464
3080.9287
3088.8831
3099.3749
3138.7632
3188.3359
3210.1465
3216.1978
3260.2086
3267.3665
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.34290880
Eh
Energy
Value
Units
HF
-1589.3429088
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.34290880
Eh
Energy
Value
Units
HF
-1589.3429088
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.39769666
Eh
Energy
Value
Units
HF
-1589.3976967
Eh
Report data
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