GENERAL INFO
Title:
propiconazole_RR_CONF61_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202454
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C15H17Cl2N3O2
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:
-1817.27105645
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27105645
Eh
Zero-point correction
0.306674
Eh
Thermal correction to Energy
0.326764
Eh
Thermal correction to Enthalpy
0.327708
Eh
Thermal correction to Gibbs Free Energy
0.255877
Eh
Sum of electronic and zero-point Energies
-1816.964382
Eh
Sum of electronic and thermal Energies
-1816.944293
Eh
Sum of electronic and thermal Enthalpies
-1816.943349
Eh
Sum of electronic and thermal Free Energies
-1817.015180
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.7494
33.7697
44.6983
48.9224
59.3164
75.5695
94.1601
111.5920
139.4446
159.6580
174.3506
177.2748
189.1689
203.3598
241.8417
273.2530
297.8669
305.8589
330.0990
340.5927
354.1079
403.0814
410.6539
440.0300
460.6334
501.0295
512.8052
523.2336
563.4830
626.3251
666.2519
680.4630
691.9434
730.9238
737.3370
744.3606
762.1481
776.4378
805.3198
839.6509
857.6734
875.9504
880.4373
882.9435
889.3492
900.8542
932.2199
944.0392
963.1677
987.7363
996.6757
1008.5592
1020.6419
1039.0864
1045.7166
1058.7135
1082.5912
1088.5325
1118.6583
1130.2281
1142.3484
1143.9191
1161.0952
1166.1075
1192.3592
1230.0999
1233.4863
1254.6800
1264.5611
1285.3601
1289.8255
1293.8394
1307.4577
1324.2397
1338.7798
1355.0585
1372.3155
1375.7646
1381.9678
1389.2720
1407.5652
1408.4209
1418.4074
1466.8792
1475.7548
1476.1386
1479.5892
1490.5268
1494.9764
1497.1236
1507.4740
1532.8807
1591.8646
1620.2570
3012.6551
3014.4891
3024.9208
3036.3077
3053.6078
3060.5189
3076.3584
3081.9648
3100.7842
3103.6574
3119.9881
3162.6296
3202.7933
3213.8265
3218.2084
3246.4793
3254.3934
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27105645
Eh
Energy
Value
Units
HF
-1817.2710564
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27105645
Eh
Energy
Value
Units
HF
-1817.2710564
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34197283
Eh
Energy
Value
Units
HF
-1817.3419728
Eh
Report data
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