GENERAL INFO
Title:
mepronil_CONF78_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/248874
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C17H19NO2
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:
-864.760130534
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0954
6.5693
-1.4715
6.7328
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-76.9408
-116.9787
-121.8748
-3.3422
1.3365
3.2847
JOB
|
Energies
Energy
Value
Units
SCF Done:
-864.760130535
Eh
Zero-point correction
0.323582
Eh
Thermal correction to Energy
0.342415
Eh
Thermal correction to Enthalpy
0.343359
Eh
Thermal correction to Gibbs Free Energy
0.274725
Eh
Sum of electronic and zero-point Energies
-864.436548
Eh
Sum of electronic and thermal Energies
-864.417716
Eh
Sum of electronic and thermal Enthalpies
-864.416772
Eh
Sum of electronic and thermal Free Energies
-864.485405
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.8670
28.5407
42.1580
50.1450
67.8372
90.1650
108.5599
162.2352
176.4904
192.3340
220.7329
221.3274
227.2440
264.7615
275.1696
292.2738
303.8617
346.4431
356.1873
399.6635
427.5600
444.9491
460.8527
475.5796
494.5980
518.9625
554.2884
605.0918
615.9750
630.8821
658.7381
678.2231
696.4502
723.6703
749.2357
766.6057
780.5135
798.5790
810.3178
838.2175
875.8186
879.6241
890.2581
894.0094
918.8286
946.2282
959.0581
976.6090
985.2125
1004.5696
1010.4969
1017.6300
1018.7641
1061.4294
1066.5313
1107.1904
1119.1445
1132.6156
1148.1436
1156.7291
1178.7846
1183.5772
1195.7009
1205.3748
1219.2250
1268.3812
1289.6013
1307.2561
1320.8259
1331.4814
1359.2198
1363.1949
1384.4803
1404.5541
1411.0602
1411.8843
1459.7833
1466.9234
1469.0147
1472.1674
1478.4555
1484.7748
1487.6682
1491.1362
1507.7463
1513.0226
1562.3219
1604.2931
1616.7459
1636.5158
1645.3905
1663.4665
3027.2240
3029.7575
3033.8860
3047.7451
3085.2971
3097.4439
3104.0241
3108.3443
3110.4107
3113.3259
3165.7311
3169.8149
3175.6012
3183.5704
3186.2699
3195.2847
3222.1404
3248.3483
3594.7784
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0954
6.5693
-1.4715
6.7328
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-76.9408
-116.9787
-121.8748
-3.3422
1.3365
3.2847
JOB
|
Energies
Energy
Value
Units
SCF Done:
-864.760130534
Eh
Energy
Value
Units
HF
-864.7601305
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0954
6.5693
-1.4715
6.7328
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-76.9408
-116.9787
-121.8748
-3.3422
1.3365
3.2847
JOB
|
Energies
Energy
Value
Units
SCF Done:
-864.760130534
Eh
Energy
Value
Units
HF
-864.7601305
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0954
6.5693
-1.4715
6.7328
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-76.9408
-116.9787
-121.8748
-3.3422
1.3365
3.2847
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-864.818945633
Eh
Energy
Value
Units
HF
-864.8189456
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1067
6.4013
-1.4376
6.5616
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.5852
-116.9729
-121.5002
-3.6616
1.3162
3.2295
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