GENERAL INFO
Title:
mefentrifluconazole_CONF151_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202985
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C18H15ClF3N3O2
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:
-1769.81286304
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81286304
Eh
Zero-point correction
0.308005
Eh
Thermal correction to Energy
0.330588
Eh
Thermal correction to Enthalpy
0.331532
Eh
Thermal correction to Gibbs Free Energy
0.253791
Eh
Sum of electronic and zero-point Energies
-1769.504858
Eh
Sum of electronic and thermal Energies
-1769.482275
Eh
Sum of electronic and thermal Enthalpies
-1769.481331
Eh
Sum of electronic and thermal Free Energies
-1769.559072
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-2.7213
15.7566
24.7404
29.8186
48.1278
60.0466
73.9142
98.7553
117.2928
124.3781
133.7439
156.3736
164.4572
193.7599
239.0536
248.4313
279.5213
286.3536
289.8769
299.8359
312.7773
329.0093
346.2655
368.7928
377.5739
402.1858
419.1986
426.3986
433.5808
458.2849
469.6169
494.4507
515.8351
519.5566
559.3902
589.1148
606.5592
636.1903
640.5521
658.7474
660.7350
685.3670
687.5475
710.6993
729.7565
750.4612
751.7264
780.3478
822.3176
828.5960
848.7063
863.3209
874.4823
885.7987
901.8305
907.4032
907.7380
915.3444
934.5815
962.4344
966.1448
985.1050
987.0575
1025.5940
1026.1173
1035.4016
1056.2482
1080.1933
1088.4436
1099.0726
1111.8878
1126.7106
1127.1331
1158.5256
1165.1869
1187.6842
1199.3232
1211.5393
1227.3287
1237.2583
1258.6968
1273.0692
1287.2763
1311.5225
1316.6814
1318.4923
1325.4475
1335.2018
1343.0791
1384.7441
1406.4799
1422.4971
1425.6454
1441.1662
1465.1236
1482.4162
1485.3536
1507.8519
1511.1915
1527.6660
1536.4142
1606.4558
1621.4533
1623.6073
1651.1162
3046.2578
3111.6847
3113.8826
3131.6060
3176.3218
3195.3783
3197.9164
3206.3853
3209.6747
3210.8995
3223.6446
3226.1923
3260.9720
3273.3907
3786.3566
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81286304
Eh
Energy
Value
Units
HF
-1769.812863
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81286304
Eh
Energy
Value
Units
HF
-1769.812863
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.90541545
Eh
Energy
Value
Units
HF
-1769.9054154
Eh
Report data
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