GENERAL INFO

Title: bixlozone_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369820
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1590.94837137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2941 -4.7917 1.5030 5.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6847 -113.0007 -111.6295 8.9728 -14.4164 7.4889

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Energies

Energy Value Units
SCF Done: -1590.94837137 Eh
Zero-point correction 0.231026 Eh
Thermal correction to Energy 0.247298 Eh
Thermal correction to Enthalpy 0.248242 Eh
Thermal correction to Gibbs Free Energy 0.185927 Eh
Sum of electronic and zero-point Energies -1590.717346 Eh
Sum of electronic and thermal Energies -1590.701074 Eh
Sum of electronic and thermal Enthalpies -1590.700130 Eh
Sum of electronic and thermal Free Energies -1590.762444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2941 -4.7917 1.5030 5.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6847 -113.0007 -111.6295 8.9728 -14.4164 7.4889

JOB |

Energies

Energy Value Units
SCF Done: -1590.94837137 Eh

Energy Value Units
HF -1590.9483714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2941 -4.7917 1.5030 5.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6847 -113.0007 -111.6295 8.9728 -14.4164 7.4889

JOB |

Energies

Energy Value Units
SCF Done: -1590.94837137 Eh

Energy Value Units
HF -1590.9483714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2941 -4.7917 1.5030 5.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6847 -113.0007 -111.6295 8.9728 -14.4164 7.4889

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1591.00339769 Eh

Energy Value Units
HF -1591.0033977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2258 -4.7841 1.4848 5.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8588 -112.7204 -111.3546 8.9217 -14.3431 7.2912

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