GENERAL INFO

Title: vinclozolin_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397535
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

JOB |

Energies

Energy Value Units
SCF Done: -1663.81378038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7118 1.2450 0.9542 3.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8857 -128.8714 -120.0226 1.9715 1.9687 -8.8914

JOB |

Energies

Energy Value Units
SCF Done: -1663.81378038 Eh
Zero-point correction 0.189298 Eh
Thermal correction to Energy 0.205656 Eh
Thermal correction to Enthalpy 0.206600 Eh
Thermal correction to Gibbs Free Energy 0.143722 Eh
Sum of electronic and zero-point Energies -1663.624482 Eh
Sum of electronic and thermal Energies -1663.608125 Eh
Sum of electronic and thermal Enthalpies -1663.607181 Eh
Sum of electronic and thermal Free Energies -1663.670058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7118 1.2450 0.9542 3.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8857 -128.8714 -120.0226 1.9715 1.9687 -8.8914

JOB |

Energies

Energy Value Units
SCF Done: -1663.81378038 Eh

Energy Value Units
HF -1663.8137804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7118 1.2450 0.9542 3.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8857 -128.8714 -120.0226 1.9715 1.9687 -8.8914

JOB |

Energies

Energy Value Units
SCF Done: -1663.81378038 Eh

Energy Value Units
HF -1663.8137804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7118 1.2450 0.9542 3.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8857 -128.8714 -120.0226 1.9715 1.9687 -8.8914

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1663.87804983 Eh

Energy Value Units
HF -1663.8780498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7469 1.1901 0.8894 3.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6761 -128.3353 -119.4805 1.8210 1.7588 -8.6098

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