GENERAL INFO
Title:
difenoconazole_RS_CONF128_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/204827
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C19H17Cl2N3O3
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:
-2044.97445686
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.97445686
Eh
Zero-point correction
0.333760
Eh
Thermal correction to Energy
0.357139
Eh
Thermal correction to Enthalpy
0.358083
Eh
Thermal correction to Gibbs Free Energy
0.275748
Eh
Sum of electronic and zero-point Energies
-2044.640696
Eh
Sum of electronic and thermal Energies
-2044.617318
Eh
Sum of electronic and thermal Enthalpies
-2044.616374
Eh
Sum of electronic and thermal Free Energies
-2044.698709
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.0567
24.1858
26.5841
30.2338
38.4273
51.6636
69.0519
79.3392
81.8821
115.6253
130.7877
151.1465
167.2417
183.3631
202.8093
265.5081
274.0408
276.3491
280.5038
287.3195
302.8641
335.8444
376.8004
388.9109
390.7915
406.5291
426.1104
428.1092
442.1315
462.8003
471.2248
516.6194
536.4360
593.2834
627.0948
641.1218
643.6418
657.6604
677.3013
690.9349
704.5172
719.5431
733.5494
735.7499
754.1885
806.0154
824.6563
826.3379
834.3561
839.8183
865.3079
874.0443
874.9859
877.3039
900.4560
913.3509
940.2496
946.0058
955.4437
964.2120
979.6380
980.9818
989.5210
1016.2232
1024.8931
1027.1130
1061.7920
1067.0429
1070.0450
1088.0313
1116.1143
1124.7282
1141.8779
1158.0364
1162.9920
1182.8140
1193.7662
1208.0936
1211.6850
1221.3647
1230.6852
1242.9468
1256.8823
1286.2223
1289.3977
1312.8960
1315.0781
1320.6831
1326.9664
1342.1639
1372.2514
1385.8218
1393.5847
1396.7357
1412.3674
1420.9086
1427.1422
1462.4476
1478.5501
1480.2080
1483.8631
1502.3530
1509.7475
1510.9964
1532.9927
1600.3058
1618.4324
1623.9431
1637.3820
3028.2177
3030.2134
3062.3914
3097.5809
3105.1872
3107.6466
3126.8901
3168.3949
3190.6878
3193.6974
3194.5720
3206.0775
3207.5869
3211.1603
3213.8670
3246.9172
3264.6703
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.97445686
Eh
Energy
Value
Units
HF
-2044.9744569
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.97445686
Eh
Energy
Value
Units
HF
-2044.9744569
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2045.06309079
Eh
Energy
Value
Units
HF
-2045.0630908
Eh
Report data
This HTML file