GENERAL INFO
Title:
tetraconazole_CONF596_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201247
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C13H11Cl2F4N3O
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:
-2061.67548955
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67548955
Eh
Zero-point correction
0.236208
Eh
Thermal correction to Energy
0.257284
Eh
Thermal correction to Enthalpy
0.258228
Eh
Thermal correction to Gibbs Free Energy
0.181156
Eh
Sum of electronic and zero-point Energies
-2061.439282
Eh
Sum of electronic and thermal Energies
-2061.418206
Eh
Sum of electronic and thermal Enthalpies
-2061.417262
Eh
Sum of electronic and thermal Free Energies
-2061.494334
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.4051
20.0104
28.8240
30.6721
45.9186
56.9789
67.1356
84.1750
95.5171
129.0212
138.6426
168.2460
172.1839
187.5841
205.9152
232.5162
244.4770
294.3437
326.4505
360.2301
366.6210
392.3426
395.6906
407.7195
442.2912
462.3293
489.4053
521.4906
541.3180
559.6148
580.2269
588.2475
661.4327
667.4085
688.7610
713.4024
735.4611
739.9878
750.8686
803.8244
820.5166
841.9420
880.2036
886.4717
905.7218
908.8116
911.3489
946.1695
982.9527
984.9913
999.9658
1030.8809
1050.5861
1054.4284
1087.9590
1094.4292
1102.0300
1117.1055
1126.4507
1143.7617
1175.5004
1193.3911
1223.0043
1235.3049
1266.1120
1277.4825
1288.2554
1303.8233
1314.1341
1329.4533
1360.8957
1365.6881
1368.2064
1389.8340
1402.9794
1412.4077
1423.1004
1434.2768
1471.0818
1490.7390
1499.4049
1505.2987
1536.8633
1594.4091
1622.8914
3088.2110
3098.4100
3116.7241
3147.9170
3148.8250
3159.7088
3191.8116
3213.6543
3214.1848
3262.2719
3268.6736
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67548955
Eh
Energy
Value
Units
HF
-2061.6754896
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67548955
Eh
Energy
Value
Units
HF
-2061.6754896
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.76001734
Eh
Energy
Value
Units
HF
-2061.7600173
Eh
Report data
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