GENERAL INFO

Title: Flupyrimin_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353107
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H9ClF3N3O
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: -1500.38268042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6265 -14.5162 2.8078 16.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6465 -117.8447 -124.9642 -18.2108 3.4074 3.0178

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Energies

Energy Value Units
SCF Done: -1500.38268042 Eh
Zero-point correction 0.207241 Eh
Thermal correction to Energy 0.224945 Eh
Thermal correction to Enthalpy 0.225889 Eh
Thermal correction to Gibbs Free Energy 0.157667 Eh
Sum of electronic and zero-point Energies -1500.175440 Eh
Sum of electronic and thermal Energies -1500.157735 Eh
Sum of electronic and thermal Enthalpies -1500.156791 Eh
Sum of electronic and thermal Free Energies -1500.225013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6265 -14.5162 2.8078 16.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6465 -117.8447 -124.9643 -18.2108 3.4074 3.0178

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Energies

Energy Value Units
SCF Done: -1500.38268042 Eh

Energy Value Units
HF -1500.3826804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6265 -14.5162 2.8078 16.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6465 -117.8447 -124.9642 -18.2108 3.4074 3.0178

JOB |

Energies

Energy Value Units
SCF Done: -1500.38268042 Eh

Energy Value Units
HF -1500.3826804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6265 -14.5162 2.8078 16.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6465 -117.8447 -124.9642 -18.2108 3.4074 3.0178

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1500.45770855 Eh

Energy Value Units
HF -1500.4577086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4733 -14.3050 2.8583 15.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9747 -117.5674 -124.4375 -18.0914 3.3802 3.0040

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