GENERAL INFO

Title: vinclozolin_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397534
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H9Cl2NO3
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: -1663.83342666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1836 1.1455 1.5313 3.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3724 -125.2336 -126.1852 -3.9506 -3.9436 -12.3484

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Energies

Energy Value Units
SCF Done: -1663.83342666 Eh
Zero-point correction 0.188866 Eh
Thermal correction to Energy 0.205246 Eh
Thermal correction to Enthalpy 0.206191 Eh
Thermal correction to Gibbs Free Energy 0.143185 Eh
Sum of electronic and zero-point Energies -1663.644560 Eh
Sum of electronic and thermal Energies -1663.628180 Eh
Sum of electronic and thermal Enthalpies -1663.627236 Eh
Sum of electronic and thermal Free Energies -1663.690241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1836 1.1455 1.5313 3.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3724 -125.2336 -126.1852 -3.9506 -3.9436 -12.3484

JOB |

Energies

Energy Value Units
SCF Done: -1663.83342666 Eh

Energy Value Units
HF -1663.8334267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1836 1.1455 1.5313 3.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3724 -125.2336 -126.1852 -3.9506 -3.9436 -12.3484

JOB |

Energies

Energy Value Units
SCF Done: -1663.83342666 Eh

Energy Value Units
HF -1663.8334267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1836 1.1455 1.5313 3.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3724 -125.2336 -126.1852 -3.9506 -3.9436 -12.3484

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1663.89650803 Eh

Energy Value Units
HF -1663.896508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2375 1.0775 1.4953 3.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0628 -124.9283 -125.6511 -3.6658 -3.8206 -12.1468

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