GENERAL INFO

Title: bifenox_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365477
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

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Energies

Energy Value Units
SCF Done: -1890.43713918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7410 -1.3309 -5.3621 7.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2788 -151.0054 -134.7924 16.2934 14.0938 6.4167

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Energies

Energy Value Units
SCF Done: -1890.43713918 Eh
Zero-point correction 0.209162 Eh
Thermal correction to Energy 0.228888 Eh
Thermal correction to Enthalpy 0.229832 Eh
Thermal correction to Gibbs Free Energy 0.156948 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 -1890.280192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7410 -1.3309 -5.3621 7.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2788 -151.0054 -134.7924 16.2934 14.0938 6.4167

JOB |

Energies

Energy Value Units
SCF Done: -1890.43713918 Eh

Energy Value Units
HF -1890.4371392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7410 -1.3309 -5.3621 7.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2788 -151.0054 -134.7924 16.2934 14.0938 6.4167

JOB |

Energies

Energy Value Units
SCF Done: -1890.43713918 Eh

Energy Value Units
HF -1890.4371392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7410 -1.3309 -5.3621 7.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2788 -151.0054 -134.7924 16.2934 14.0938 6.4167

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
5.6651 -1.3508 -5.3712 7.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0471 -150.0963 -134.3267 15.3539 14.0976 6.3836

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