GENERAL INFO
Title:
picoxystrobin_CONF26_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/233641
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C18H16F3NO4
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:
-1351.16343218
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0691
-3.3270
1.3553
3.5932
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-155.7766
-137.7586
-133.3744
18.8624
-12.1278
-6.6001
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1351.16343218
Eh
Zero-point correction
0.314308
Eh
Thermal correction to Energy
0.338270
Eh
Thermal correction to Enthalpy
0.339214
Eh
Thermal correction to Gibbs Free Energy
0.257848
Eh
Sum of electronic and zero-point Energies
-1350.849124
Eh
Sum of electronic and thermal Energies
-1350.825162
Eh
Sum of electronic and thermal Enthalpies
-1350.824218
Eh
Sum of electronic and thermal Free Energies
-1350.905584
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.2899
21.7629
25.0250
40.1672
60.7936
64.5825
71.8455
85.2122
105.3141
117.6578
131.4834
135.3285
146.4721
163.6265
172.7993
188.1049
209.2499
241.3633
268.7899
290.0154
295.7881
313.0666
318.1404
335.7097
337.4105
368.4560
382.6482
398.3520
413.7183
448.6235
462.4720
502.7157
522.3933
530.4181
551.2229
565.5455
607.1400
632.5046
659.5491
664.6177
695.2315
705.8348
734.6208
748.8946
751.1666
766.4098
780.2088
796.6576
826.9947
848.2431
881.7760
899.3549
912.7704
927.8150
961.2249
968.2933
1003.7321
1005.5523
1007.3691
1013.9505
1014.5711
1027.0812
1057.3637
1065.3877
1078.5681
1084.7355
1117.2860
1123.4697
1140.1628
1142.5404
1169.2664
1172.9747
1185.8305
1185.9486
1200.6090
1210.5386
1212.1085
1265.9047
1275.9501
1292.7513
1297.1202
1308.9253
1316.4445
1329.3024
1370.7792
1404.9058
1420.0249
1459.3927
1469.0980
1473.0080
1475.1483
1476.7798
1476.9955
1483.4235
1485.7278
1487.5406
1491.8972
1520.0086
1605.4003
1610.7326
1629.4708
1638.1332
1640.3822
1700.1562
3032.8451
3046.3296
3064.0763
3108.9415
3111.6261
3122.9107
3151.8366
3154.4092
3156.9764
3166.9291
3168.1944
3177.4850
3188.6787
3189.7423
3209.8972
3221.9887
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0691
-3.3270
1.3553
3.5932
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-155.7766
-137.7586
-133.3744
18.8624
-12.1278
-6.6001
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1351.16343218
Eh
Energy
Value
Units
HF
-1351.1634322
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0691
-3.3270
1.3553
3.5932
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-155.7766
-137.7586
-133.3744
18.8624
-12.1278
-6.6001
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1351.16343218
Eh
Energy
Value
Units
HF
-1351.1634322
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0691
-3.3270
1.3553
3.5932
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-155.7766
-137.7586
-133.3744
18.8624
-12.1278
-6.6001
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1351.25576092
Eh
Energy
Value
Units
HF
-1351.2557609
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0331
-3.1088
1.3051
3.3718
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-155.2830
-137.9283
-133.1641
18.7591
-11.9511
-6.2951
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