GENERAL INFO
Title:
difenoconazole_RR_CONF85_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205024
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:
-2044.97477832
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.97477832
Eh
Zero-point correction
0.333690
Eh
Thermal correction to Energy
0.357127
Eh
Thermal correction to Enthalpy
0.358071
Eh
Thermal correction to Gibbs Free Energy
0.276582
Eh
Sum of electronic and zero-point Energies
-2044.641089
Eh
Sum of electronic and thermal Energies
-2044.617651
Eh
Sum of electronic and thermal Enthalpies
-2044.616707
Eh
Sum of electronic and thermal Free Energies
-2044.698196
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.7198
23.7736
31.4201
34.4627
40.4466
41.4685
64.1484
78.7333
94.6975
128.3375
133.8909
154.3095
179.4658
186.2148
192.5248
225.0340
243.0683
250.4486
281.9596
298.9218
308.8752
340.0083
351.8144
386.1322
397.6306
405.4624
425.9689
428.0203
457.5373
474.1355
479.8451
518.2917
528.5826
594.0410
610.9658
619.7404
640.9381
649.4882
668.6629
677.2058
691.5936
699.5171
720.1477
738.0899
749.8496
805.8740
816.6376
826.3342
845.2926
857.7695
861.0338
880.3998
884.6720
897.7425
902.2176
916.2602
929.5170
947.5758
963.5053
965.8454
981.9021
982.5485
990.7975
1021.7376
1026.0368
1033.0336
1057.1861
1068.5800
1089.4538
1094.9100
1127.8590
1140.7230
1142.4504
1161.7042
1167.1722
1183.8252
1185.7264
1204.5387
1208.9791
1227.1384
1233.0682
1240.6928
1252.9590
1288.7971
1291.5802
1309.1879
1316.4370
1322.7531
1332.5688
1347.0739
1364.8047
1389.0656
1394.5174
1404.3075
1420.1767
1423.4719
1431.5099
1459.6528
1474.1924
1477.2887
1484.7011
1502.1707
1502.3674
1512.0985
1532.8387
1598.4159
1618.8715
1623.0746
1638.6710
3017.5657
3030.5465
3031.3148
3100.6347
3106.3460
3108.5142
3126.8184
3166.6895
3191.7548
3193.9160
3202.4417
3205.1752
3206.9819
3207.0417
3216.7789
3246.7778
3269.6873
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.97477832
Eh
Energy
Value
Units
HF
-2044.9747783
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.97477832
Eh
Energy
Value
Units
HF
-2044.9747783
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2045.06340295
Eh
Energy
Value
Units
HF
-2045.063403
Eh
Report data
This HTML file