GENERAL INFO

Title: vinclozolin_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270699
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1663.82714755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5551 1.5727 -1.5696 4.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9342 -123.9405 -130.9463 -4.6940 4.4145 14.5858

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Energies

Energy Value Units
SCF Done: -1663.82714755 Eh
Zero-point correction 0.188792 Eh
Thermal correction to Energy 0.205147 Eh
Thermal correction to Enthalpy 0.206091 Eh
Thermal correction to Gibbs Free Energy 0.142755 Eh
Sum of electronic and zero-point Energies -1663.638355 Eh
Sum of electronic and thermal Energies -1663.622001 Eh
Sum of electronic and thermal Enthalpies -1663.621056 Eh
Sum of electronic and thermal Free Energies -1663.684393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5551 1.5727 -1.5696 4.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9341 -123.9405 -130.9463 -4.6940 4.4146 14.5858

JOB |

Energies

Energy Value Units
SCF Done: -1663.82714755 Eh

Energy Value Units
HF -1663.8271475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5551 1.5727 -1.5696 4.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9342 -123.9405 -130.9463 -4.6940 4.4146 14.5858

JOB |

Energies

Energy Value Units
SCF Done: -1663.82714755 Eh

Energy Value Units
HF -1663.8271475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5551 1.5727 -1.5696 4.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9342 -123.9405 -130.9463 -4.6940 4.4146 14.5858

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1663.88975671 Eh

Energy Value Units
HF -1663.8897567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5962 1.5089 -1.4861 4.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7653 -123.6791 -130.3199 -4.4575 4.1119 14.3478

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