GENERAL INFO

Title: bixlozone_CONF52_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278690
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H13Cl2NO2
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: -1590.92819319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5228 -2.0876 -2.0108 3.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4953 -111.8959 -122.6077 -8.6016 -8.1737 -2.7195

JOB |

Energies

Energy Value Units
SCF Done: -1590.92819319 Eh
Zero-point correction 0.230990 Eh
Thermal correction to Energy 0.247326 Eh
Thermal correction to Enthalpy 0.248270 Eh
Thermal correction to Gibbs Free Energy 0.185309 Eh
Sum of electronic and zero-point Energies -1590.697203 Eh
Sum of electronic and thermal Energies -1590.680868 Eh
Sum of electronic and thermal Enthalpies -1590.679923 Eh
Sum of electronic and thermal Free Energies -1590.742884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5228 -2.0876 -2.0108 3.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4953 -111.8959 -122.6077 -8.6016 -8.1737 -2.7195

JOB |

Energies

Energy Value Units
SCF Done: -1590.92819319 Eh

Energy Value Units
HF -1590.9281932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5228 -2.0876 -2.0108 3.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4953 -111.8959 -122.6077 -8.6016 -8.1737 -2.7195

JOB |

Energies

Energy Value Units
SCF Done: -1590.92819319 Eh

Energy Value Units
HF -1590.9281932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5228 -2.0876 -2.0108 3.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4953 -111.8959 -122.6077 -8.6016 -8.1737 -2.7195

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1590.98426627 Eh

Energy Value Units
HF -1590.9842663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4294 -2.0554 -2.0283 3.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5930 -111.8152 -121.9294 -8.4342 -8.1151 -2.6525

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