GENERAL INFO

Title: bifenox_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365478
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H9Cl2NO5
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: -1890.43749178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4180 -0.3317 -5.5117 7.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8719 -126.5095 -138.4306 -3.1088 3.6498 -5.6964

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Energies

Energy Value Units
SCF Done: -1890.43749178 Eh
Zero-point correction 0.209307 Eh
Thermal correction to Energy 0.228944 Eh
Thermal correction to Enthalpy 0.229888 Eh
Thermal correction to Gibbs Free Energy 0.157742 Eh
Sum of electronic and zero-point Energies -1890.228184 Eh
Sum of electronic and thermal Energies -1890.208548 Eh
Sum of electronic and thermal Enthalpies -1890.207603 Eh
Sum of electronic and thermal Free Energies -1890.279750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4180 -0.3317 -5.5117 7.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8719 -126.5095 -138.4306 -3.1088 3.6498 -5.6964

JOB |

Energies

Energy Value Units
SCF Done: -1890.43749178 Eh

Energy Value Units
HF -1890.4374918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4180 -0.3317 -5.5117 7.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8719 -126.5095 -138.4306 -3.1088 3.6498 -5.6964

JOB |

Energies

Energy Value Units
SCF Done: -1890.43749178 Eh

Energy Value Units
HF -1890.4374918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4180 -0.3317 -5.5117 7.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8719 -126.5095 -138.4306 -3.1088 3.6498 -5.6964

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1890.51699910 Eh

Energy Value Units
HF -1890.5169991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3238 -0.4760 -5.5556 7.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6349 -126.1404 -137.8957 -3.4561 3.6909 -5.5939

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