GENERAL INFO
Title:
etaconazole_RR_CONF7_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/204460
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C14H15Cl2N3O2
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:
-1777.93590148
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1777.93590148
Eh
Zero-point correction
0.278649
Eh
Thermal correction to Energy
0.297380
Eh
Thermal correction to Enthalpy
0.298324
Eh
Thermal correction to Gibbs Free Energy
0.230350
Eh
Sum of electronic and zero-point Energies
-1777.657253
Eh
Sum of electronic and thermal Energies
-1777.638521
Eh
Sum of electronic and thermal Enthalpies
-1777.637577
Eh
Sum of electronic and thermal Free Energies
-1777.705552
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.6211
37.8535
55.9577
69.1798
88.2790
96.6355
110.9266
137.1453
163.5247
169.0491
171.9809
187.4497
212.2145
236.9373
252.4885
290.5550
319.7938
345.4722
358.3698
390.4303
402.9638
431.7148
440.6878
473.7484
500.5119
534.7587
570.6926
631.8137
663.3024
680.4405
688.3372
688.6363
734.6232
747.8415
768.4425
802.5847
813.7022
835.8264
850.6555
886.3503
889.7927
909.0287
911.2767
923.6772
963.6154
982.3765
985.4766
1003.5577
1016.5064
1020.3509
1034.3266
1063.7700
1074.7196
1088.1582
1118.3463
1127.1136
1142.9289
1170.2345
1173.5552
1179.0029
1206.3079
1238.7953
1244.6509
1253.9814
1287.5482
1290.5301
1293.1195
1305.7508
1333.1286
1339.2999
1356.0390
1377.5538
1390.2496
1395.2258
1402.5200
1409.7368
1410.8860
1463.5808
1473.3440
1483.7720
1486.7160
1493.7670
1495.8282
1507.3675
1540.0444
1590.9885
1618.4258
3020.8601
3034.0268
3038.8109
3057.1579
3070.2456
3088.4922
3091.9840
3102.3833
3137.3585
3164.0632
3202.9805
3215.1104
3216.4263
3261.8096
3272.3904
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1777.93590148
Eh
Energy
Value
Units
HF
-1777.9359015
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1777.93590148
Eh
Energy
Value
Units
HF
-1777.9359015
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1778.00409057
Eh
Energy
Value
Units
HF
-1778.0040906
Eh
Report data
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