GENERAL INFO
Title:
difenoconazole_RR_CONF112_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205005
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
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.96762538
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.96762538
Eh
Zero-point correction
0.333603
Eh
Thermal correction to Energy
0.357070
Eh
Thermal correction to Enthalpy
0.358014
Eh
Thermal correction to Gibbs Free Energy
0.276009
Eh
Sum of electronic and zero-point Energies
-2044.634023
Eh
Sum of electronic and thermal Energies
-2044.610556
Eh
Sum of electronic and thermal Enthalpies
-2044.609612
Eh
Sum of electronic and thermal Free Energies
-2044.691616
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.6953
20.2015
27.8540
33.5063
42.8846
52.6219
69.7267
82.1509
100.0651
114.1538
129.1265
162.0338
174.2805
182.9996
187.0445
230.5530
245.5993
251.7593
271.4355
286.9957
321.3729
341.5448
356.7094
382.6516
402.1300
412.7842
424.3863
427.1719
460.9711
466.6694
486.6392
516.6782
530.3063
579.6156
603.0236
629.5125
642.3546
648.2833
666.8677
674.6533
688.5396
700.1318
717.7970
733.6649
749.4378
806.0532
818.8219
826.4231
838.1420
860.0359
861.4664
879.7365
881.8636
892.1972
908.8420
913.0130
915.9700
925.7653
964.1521
964.5994
979.3993
983.5632
986.9172
1017.4122
1025.5039
1030.5306
1052.3245
1069.3261
1088.2138
1089.0402
1124.0160
1127.5143
1138.3264
1160.5546
1162.3629
1177.1903
1187.7128
1205.4864
1208.6350
1231.7442
1237.1890
1251.3368
1258.5739
1284.1739
1289.3723
1309.3793
1317.1763
1322.9627
1327.6198
1344.4472
1363.5454
1384.2415
1398.5861
1400.9891
1419.5762
1421.7516
1429.8876
1460.6636
1468.8927
1479.6790
1483.2557
1496.4910
1501.8834
1513.3048
1536.5427
1599.6331
1618.7953
1623.6308
1637.5054
3026.9121
3034.0209
3036.9955
3104.7376
3108.1743
3109.4226
3134.5589
3177.7447
3195.7942
3198.0060
3202.8034
3209.1486
3209.6741
3210.7563
3216.5743
3260.8050
3277.9569
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.96762538
Eh
Energy
Value
Units
HF
-2044.9676254
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.96762538
Eh
Energy
Value
Units
HF
-2044.9676254
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2045.05577494
Eh
Energy
Value
Units
HF
-2045.0557749
Eh
Report data
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