GENERAL INFO

Title: mepronil_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423999
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -864.760270951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9598 -4.2040 1.3051 5.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3857 -121.0909 -120.8827 15.2527 -6.8478 3.9517

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Energies

Energy Value Units
SCF Done: -864.760270951 Eh
Zero-point correction 0.323212 Eh
Thermal correction to Energy 0.342130 Eh
Thermal correction to Enthalpy 0.343074 Eh
Thermal correction to Gibbs Free Energy 0.274328 Eh
Sum of electronic and zero-point Energies -864.437059 Eh
Sum of electronic and thermal Energies -864.418141 Eh
Sum of electronic and thermal Enthalpies -864.417197 Eh
Sum of electronic and thermal Free Energies -864.485943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9598 -4.2040 1.3051 5.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3858 -121.0909 -120.8827 15.2527 -6.8478 3.9517

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Energies

Energy Value Units
SCF Done: -864.760270951 Eh

Energy Value Units
HF -864.760271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9598 -4.2040 1.3051 5.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3857 -121.0909 -120.8827 15.2527 -6.8478 3.9517

JOB |

Energies

Energy Value Units
SCF Done: -864.760270951 Eh

Energy Value Units
HF -864.760271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9598 -4.2040 1.3051 5.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3857 -121.0909 -120.8827 15.2527 -6.8478 3.9517

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -864.819081780 Eh

Energy Value Units
HF -864.8190818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9412 -4.2692 1.3165 5.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8312 -121.0136 -120.5678 14.6997 -6.6714 3.8909

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