GENERAL INFO

Title: bixlozone_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278680
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

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: -1590.94144253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6839 -1.6857 4.1463 5.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4146 -110.5714 -126.9875 8.4191 -13.1470 1.0232

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Energies

Energy Value Units
SCF Done: -1590.94144253 Eh
Zero-point correction 0.231227 Eh
Thermal correction to Energy 0.247435 Eh
Thermal correction to Enthalpy 0.248379 Eh
Thermal correction to Gibbs Free Energy 0.186456 Eh
Sum of electronic and zero-point Energies -1590.710215 Eh
Sum of electronic and thermal Energies -1590.694007 Eh
Sum of electronic and thermal Enthalpies -1590.693063 Eh
Sum of electronic and thermal Free Energies -1590.754987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6839 -1.6857 4.1463 5.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4146 -110.5714 -126.9875 8.4191 -13.1470 1.0232

JOB |

Energies

Energy Value Units
SCF Done: -1590.94144253 Eh

Energy Value Units
HF -1590.9414425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6839 -1.6857 4.1463 5.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4146 -110.5714 -126.9875 8.4191 -13.1470 1.0232

JOB |

Energies

Energy Value Units
SCF Done: -1590.94144253 Eh

Energy Value Units
HF -1590.9414425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6839 -1.6857 4.1463 5.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4146 -110.5714 -126.9875 8.4191 -13.1470 1.0232

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1590.99638001 Eh

Energy Value Units
HF -1590.99638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6116 -1.6592 4.2106 5.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7792 -110.5004 -126.3032 8.2813 -13.1456 1.0504

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