GENERAL INFO

Title: vinclozolin_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270698
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: -1663.82619698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4506 1.4332 -1.7782 4.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9920 -124.8908 -129.5346 -2.4789 2.8598 14.4200

JOB |

Energies

Energy Value Units
SCF Done: -1663.82619698 Eh
Zero-point correction 0.188624 Eh
Thermal correction to Energy 0.205017 Eh
Thermal correction to Enthalpy 0.205961 Eh
Thermal correction to Gibbs Free Energy 0.143026 Eh
Sum of electronic and zero-point Energies -1663.637573 Eh
Sum of electronic and thermal Energies -1663.621180 Eh
Sum of electronic and thermal Enthalpies -1663.620236 Eh
Sum of electronic and thermal Free Energies -1663.683171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4506 1.4332 -1.7782 4.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9920 -124.8908 -129.5346 -2.4789 2.8598 14.4200

JOB |

Energies

Energy Value Units
SCF Done: -1663.82619698 Eh

Energy Value Units
HF -1663.826197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4506 1.4332 -1.7782 4.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9920 -124.8908 -129.5346 -2.4789 2.8598 14.4200

JOB |

Energies

Energy Value Units
SCF Done: -1663.82619698 Eh

Energy Value Units
HF -1663.826197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4506 1.4332 -1.7782 4.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9920 -124.8908 -129.5346 -2.4789 2.8598 14.4200

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1663.88897959 Eh

Energy Value Units
HF -1663.8889796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5075 1.3863 -1.6885 4.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7103 -124.6303 -128.8986 -2.3375 2.5725 14.2105

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