GENERAL INFO

Title: bixlozone_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369828
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: -1590.92904261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5364 -0.0352 -1.5140 2.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4943 -116.5266 -114.8773 -1.1121 8.9151 3.4810

JOB |

Energies

Energy Value Units
SCF Done: -1590.92904261 Eh
Zero-point correction 0.231456 Eh
Thermal correction to Energy 0.247645 Eh
Thermal correction to Enthalpy 0.248589 Eh
Thermal correction to Gibbs Free Energy 0.186148 Eh
Sum of electronic and zero-point Energies -1590.697587 Eh
Sum of electronic and thermal Energies -1590.681398 Eh
Sum of electronic and thermal Enthalpies -1590.680453 Eh
Sum of electronic and thermal Free Energies -1590.742895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5364 -0.0352 -1.5140 2.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4943 -116.5266 -114.8773 -1.1121 8.9151 3.4810

JOB |

Energies

Energy Value Units
SCF Done: -1590.92904261 Eh

Energy Value Units
HF -1590.9290426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5364 -0.0352 -1.5140 2.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4943 -116.5266 -114.8773 -1.1121 8.9151 3.4810

JOB |

Energies

Energy Value Units
SCF Done: -1590.92904261 Eh

Energy Value Units
HF -1590.9290426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5364 -0.0352 -1.5140 2.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4943 -116.5266 -114.8773 -1.1121 8.9151 3.4810

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1590.98523391 Eh

Energy Value Units
HF -1590.9852339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4859 0.0302 -1.5003 2.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3238 -116.1882 -114.5506 -1.1463 8.8388 3.4266

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