GENERAL INFO
Title:
tetraconazole_CONF79_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201398
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
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68303220
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68303220
Eh
Zero-point correction
0.236323
Eh
Thermal correction to Energy
0.257403
Eh
Thermal correction to Enthalpy
0.258348
Eh
Thermal correction to Gibbs Free Energy
0.180635
Eh
Sum of electronic and zero-point Energies
-2061.446709
Eh
Sum of electronic and thermal Energies
-2061.425629
Eh
Sum of electronic and thermal Enthalpies
-2061.424685
Eh
Sum of electronic and thermal Free Energies
-2061.502397
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.3096
17.9870
21.0567
29.4101
50.3397
57.1889
66.3329
81.3261
93.2797
121.7666
139.7446
168.1517
170.0735
188.8741
213.8255
233.2853
261.8371
274.6469
312.4932
350.9434
370.7410
387.8258
399.1995
410.0159
440.6456
459.3960
485.3388
524.0559
566.9306
570.6798
578.7263
625.0571
659.2954
664.7566
691.4929
694.9646
707.8639
741.9348
781.0258
821.3597
829.2861
850.4111
883.3436
884.5780
903.3195
911.6322
945.1940
971.4712
980.3546
1000.4581
1003.3238
1028.7160
1048.1873
1052.6932
1069.6365
1076.5324
1117.6360
1121.1222
1141.4538
1143.7289
1170.6259
1201.2794
1221.1830
1229.3478
1278.7586
1282.8788
1292.3155
1306.1750
1315.1842
1330.2690
1352.7527
1361.7115
1366.6571
1381.1994
1410.3087
1418.7707
1427.4689
1435.4192
1482.6150
1493.2316
1505.1400
1511.1692
1532.5595
1595.0435
1623.6004
3074.5568
3086.6399
3089.3988
3133.8753
3136.3529
3149.6939
3199.0516
3212.2271
3213.5462
3247.3228
3257.3520
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68303220
Eh
Energy
Value
Units
HF
-2061.6830322
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68303220
Eh
Energy
Value
Units
HF
-2061.6830322
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.76776942
Eh
Energy
Value
Units
HF
-2061.7677694
Eh
Report data
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