GENERAL INFO

Title: mepronil_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424005
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H19NO2
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: -864.768520741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0049 2.1570 0.0204 3.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6234 -109.8089 -120.2663 9.1021 -2.2637 2.9879

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Energies

Energy Value Units
SCF Done: -864.768520741 Eh
Zero-point correction 0.323323 Eh
Thermal correction to Energy 0.342305 Eh
Thermal correction to Enthalpy 0.343250 Eh
Thermal correction to Gibbs Free Energy 0.273919 Eh
Sum of electronic and zero-point Energies -864.445197 Eh
Sum of electronic and thermal Energies -864.426215 Eh
Sum of electronic and thermal Enthalpies -864.425271 Eh
Sum of electronic and thermal Free Energies -864.494602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0049 2.1570 0.0204 3.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6234 -109.8089 -120.2663 9.1021 -2.2637 2.9879

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Energies

Energy Value Units
SCF Done: -864.768520741 Eh

Energy Value Units
HF -864.7685207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0049 2.1570 0.0204 3.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6234 -109.8089 -120.2663 9.1021 -2.2637 2.9879

JOB |

Energies

Energy Value Units
SCF Done: -864.768520741 Eh

Energy Value Units
HF -864.7685207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0049 2.1570 0.0204 3.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6234 -109.8089 -120.2663 9.1021 -2.2637 2.9879

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -864.827609283 Eh

Energy Value Units
HF -864.8276093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8804 2.0942 0.0105 3.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2628 -110.0607 -119.9750 8.9835 -2.2017 2.9076

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