GENERAL INFO

Title: carfentrazone-ethyl_CONF46_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365452
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

JOB |

Energies

Energy Value Units
SCF Done: -2190.39189900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7484 0.2534 -0.2606 2.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6360 -173.1368 -158.6259 15.2223 12.0923 -7.6876

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Energies

Energy Value Units
SCF Done: -2190.39189900 Eh
Zero-point correction 0.285261 Eh
Thermal correction to Energy 0.310433 Eh
Thermal correction to Enthalpy 0.311377 Eh
Thermal correction to Gibbs Free Energy 0.226545 Eh
Sum of electronic and zero-point Energies -2190.106638 Eh
Sum of electronic and thermal Energies -2190.081466 Eh
Sum of electronic and thermal Enthalpies -2190.080522 Eh
Sum of electronic and thermal Free Energies -2190.165354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7484 0.2534 -0.2606 2.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6360 -173.1368 -158.6259 15.2223 12.0923 -7.6876

JOB |

Energies

Energy Value Units
SCF Done: -2190.39189900 Eh

Energy Value Units
HF -2190.391899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7484 0.2534 -0.2606 2.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6360 -173.1368 -158.6259 15.2223 12.0923 -7.6876

JOB |

Energies

Energy Value Units
SCF Done: -2190.39189900 Eh

Energy Value Units
HF -2190.391899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7484 0.2534 -0.2606 2.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6360 -173.1368 -158.6259 15.2223 12.0923 -7.6876

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2190.48573563 Eh

Energy Value Units
HF -2190.4857356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8532 0.3182 -0.2828 2.8848

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2586 -172.2170 -158.0855 15.0726 12.3328 -7.6810

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