GENERAL INFO

Title: carfentrazone-ethyl_CONF61_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286545
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H14Cl2F3N3O3
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

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Energies

Energy Value Units
SCF Done: -2190.39161927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0035 3.7239 0.8998 5.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2131 -178.9325 -157.4623 9.5341 9.2907 -6.7149

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Energies

Energy Value Units
SCF Done: -2190.39161927 Eh
Zero-point correction 0.284896 Eh
Thermal correction to Energy 0.310282 Eh
Thermal correction to Enthalpy 0.311226 Eh
Thermal correction to Gibbs Free Energy 0.225603 Eh
Sum of electronic and zero-point Energies -2190.106724 Eh
Sum of electronic and thermal Energies -2190.081338 Eh
Sum of electronic and thermal Enthalpies -2190.080393 Eh
Sum of electronic and thermal Free Energies -2190.166016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0035 3.7239 0.8998 5.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2131 -178.9325 -157.4623 9.5341 9.2907 -6.7149

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Energies

Energy Value Units
SCF Done: -2190.39161927 Eh

Energy Value Units
HF -2190.3916193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0035 3.7239 0.8998 5.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2131 -178.9325 -157.4623 9.5341 9.2907 -6.7149

JOB |

Energies

Energy Value Units
SCF Done: -2190.39161927 Eh

Energy Value Units
HF -2190.3916193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0035 3.7239 0.8998 5.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2131 -178.9325 -157.4623 9.5341 9.2907 -6.7149

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -2190.48524614 Eh

Energy Value Units
HF -2190.4852461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1357 3.8204 0.9137 5.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7797 -178.2573 -156.6911 9.4054 9.3453 -6.4903

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