GENERAL INFO

Title: bifenox_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365476
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: -1890.43713933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7408 -1.3292 -5.3614 7.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2807 -151.0110 -134.7893 -16.2860 -14.0961 6.4166

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Energies

Energy Value Units
SCF Done: -1890.43713933 Eh
Zero-point correction 0.209161 Eh
Thermal correction to Energy 0.228888 Eh
Thermal correction to Enthalpy 0.229832 Eh
Thermal correction to Gibbs Free Energy 0.156943 Eh
Sum of electronic and zero-point Energies -1890.227978 Eh
Sum of electronic and thermal Energies -1890.208251 Eh
Sum of electronic and thermal Enthalpies -1890.207307 Eh
Sum of electronic and thermal Free Energies -1890.280196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7408 -1.3292 -5.3614 7.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2808 -151.0110 -134.7893 -16.2860 -14.0961 6.4166

JOB |

Energies

Energy Value Units
SCF Done: -1890.43713933 Eh

Energy Value Units
HF -1890.4371393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7408 -1.3292 -5.3614 7.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2807 -151.0110 -134.7893 -16.2860 -14.0961 6.4166

JOB |

Energies

Energy Value Units
SCF Done: -1890.43713933 Eh

Energy Value Units
HF -1890.4371393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7408 -1.3292 -5.3614 7.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2807 -151.0110 -134.7893 -16.2860 -14.0961 6.4166

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1890.51665589 Eh

Energy Value Units
HF -1890.5166559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6649 -1.3491 -5.3705 7.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0491 -150.1019 -134.3236 -15.3466 -14.0997 6.3833

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