GENERAL INFO

Title: mepronil_CONF60_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424002
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

JOB |

Energies

Energy Value Units
SCF Done: -864.767502635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5230 -6.8867 0.8342 6.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6948 -116.8298 -119.6021 -3.8726 1.9001 3.0698

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Energies

Energy Value Units
SCF Done: -864.767502635 Eh
Zero-point correction 0.323544 Eh
Thermal correction to Energy 0.342397 Eh
Thermal correction to Enthalpy 0.343341 Eh
Thermal correction to Gibbs Free Energy 0.274917 Eh
Sum of electronic and zero-point Energies -864.443959 Eh
Sum of electronic and thermal Energies -864.425105 Eh
Sum of electronic and thermal Enthalpies -864.424161 Eh
Sum of electronic and thermal Free Energies -864.492585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5230 -6.8867 0.8342 6.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6948 -116.8298 -119.6021 -3.8726 1.9001 3.0698

JOB |

Energies

Energy Value Units
SCF Done: -864.767502635 Eh

Energy Value Units
HF -864.7675026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5230 -6.8867 0.8342 6.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6948 -116.8298 -119.6021 -3.8726 1.9001 3.0698

JOB |

Energies

Energy Value Units
SCF Done: -864.767502635 Eh

Energy Value Units
HF -864.7675026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5230 -6.8867 0.8342 6.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6948 -116.8298 -119.6021 -3.8726 1.9001 3.0698

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -864.826651285 Eh

Energy Value Units
HF -864.8266513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6085 -6.8105 0.8134 6.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1077 -117.0320 -119.3251 -3.7561 1.8581 3.0067

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