GENERAL INFO

Title: Pyridalyl_CONF66_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352312
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H14Cl4F3NO3
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

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Energies

Energy Value Units
SCF Done: -3115.58717424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4989 1.3975 -2.0040 3.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5109 -203.5087 -190.2705 17.7816 -2.7115 -3.0647

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Energies

Energy Value Units
SCF Done: -3115.58717424 Eh
Zero-point correction 0.295373 Eh
Thermal correction to Energy 0.322920 Eh
Thermal correction to Enthalpy 0.323864 Eh
Thermal correction to Gibbs Free Energy 0.232222 Eh
Sum of electronic and zero-point Energies -3115.291802 Eh
Sum of electronic and thermal Energies -3115.264254 Eh
Sum of electronic and thermal Enthalpies -3115.263310 Eh
Sum of electronic and thermal Free Energies -3115.354952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4989 1.3975 -2.0040 3.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5109 -203.5087 -190.2705 17.7816 -2.7115 -3.0647

JOB |

Energies

Energy Value Units
SCF Done: -3115.58717424 Eh

Energy Value Units
HF -3115.5871742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4989 1.3975 -2.0040 3.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5109 -203.5087 -190.2705 17.7816 -2.7115 -3.0647

JOB |

Energies

Energy Value Units
SCF Done: -3115.58717424 Eh

Energy Value Units
HF -3115.5871742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4989 1.3975 -2.0040 3.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5109 -203.5087 -190.2705 17.7816 -2.7115 -3.0647

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3115.69557679 Eh

Energy Value Units
HF -3115.6955768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4743 1.3034 -1.9509 3.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9537 -202.0889 -189.8112 17.1391 -2.8112 -3.1862

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