GENERAL INFO

Title: bixlozone_CONF55_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278688
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: -1590.92819316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5235 -2.0863 -2.0111 3.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4914 -111.8934 -122.6106 8.5953 8.1755 -2.7165

JOB |

Energies

Energy Value Units
SCF Done: -1590.92819316 Eh
Zero-point correction 0.230989 Eh
Thermal correction to Energy 0.247325 Eh
Thermal correction to Enthalpy 0.248270 Eh
Thermal correction to Gibbs Free Energy 0.185306 Eh
Sum of electronic and zero-point Energies -1590.697204 Eh
Sum of electronic and thermal Energies -1590.680868 Eh
Sum of electronic and thermal Enthalpies -1590.679924 Eh
Sum of electronic and thermal Free Energies -1590.742887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5235 -2.0863 -2.0111 3.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4914 -111.8934 -122.6106 8.5953 8.1755 -2.7165

JOB |

Energies

Energy Value Units
SCF Done: -1590.92819316 Eh

Energy Value Units
HF -1590.9281932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5235 -2.0863 -2.0111 3.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4914 -111.8934 -122.6106 8.5953 8.1755 -2.7165

JOB |

Energies

Energy Value Units
SCF Done: -1590.92819316 Eh

Energy Value Units
HF -1590.9281932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5235 -2.0863 -2.0111 3.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4914 -111.8934 -122.6106 8.5953 8.1755 -2.7165

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1590.98426602 Eh

Energy Value Units
HF -1590.984266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4300 -2.0541 -2.0285 3.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5892 -111.8127 -121.9323 8.4280 8.1168 -2.6496

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