GENERAL INFO

Title: bixlozone_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369818
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: -1590.94144278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6829 -1.6895 -4.1456 5.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4205 -110.5728 -126.9843 -8.4306 -13.1455 -1.0278

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Energies

Energy Value Units
SCF Done: -1590.94144278 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 0.186460 Eh
Sum of electronic and zero-point Energies -1590.710215 Eh
Sum of electronic and thermal Energies -1590.694008 Eh
Sum of electronic and thermal Enthalpies -1590.693064 Eh
Sum of electronic and thermal Free Energies -1590.754983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6829 -1.6895 -4.1456 5.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4205 -110.5728 -126.9843 -8.4306 -13.1455 -1.0278

JOB |

Energies

Energy Value Units
SCF Done: -1590.94144278 Eh

Energy Value Units
HF -1590.9414428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6829 -1.6895 -4.1456 5.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4205 -110.5728 -126.9843 -8.4306 -13.1455 -1.0278

JOB |

Energies

Energy Value Units
SCF Done: -1590.94144278 Eh

Energy Value Units
HF -1590.9414428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6829 -1.6895 -4.1456 5.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4205 -110.5728 -126.9843 -8.4306 -13.1455 -1.0278

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1590.99637941 Eh

Energy Value Units
HF -1590.9963794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6107 -1.6629 -4.2099 5.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7851 -110.5019 -126.3000 -8.2926 -13.1439 -1.0550

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