GENERAL INFO

Title: mepronil_CONF62_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423998
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

JOB |

Energies

Energy Value Units
SCF Done: -864.760467520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2594 5.4523 -2.1464 5.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7328 -113.0798 -123.2566 1.7941 -1.6468 3.3423

JOB |

Energies

Energy Value Units
SCF Done: -864.760467520 Eh
Zero-point correction 0.323304 Eh
Thermal correction to Energy 0.342239 Eh
Thermal correction to Enthalpy 0.343183 Eh
Thermal correction to Gibbs Free Energy 0.274335 Eh
Sum of electronic and zero-point Energies -864.437163 Eh
Sum of electronic and thermal Energies -864.418228 Eh
Sum of electronic and thermal Enthalpies -864.417284 Eh
Sum of electronic and thermal Free Energies -864.486132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2594 5.4523 -2.1464 5.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7328 -113.0797 -123.2566 1.7941 -1.6468 3.3423

JOB |

Energies

Energy Value Units
SCF Done: -864.760467520 Eh

Energy Value Units
HF -864.7604675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2594 5.4523 -2.1464 5.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7328 -113.0798 -123.2566 1.7941 -1.6468 3.3423

JOB |

Energies

Energy Value Units
SCF Done: -864.760467520 Eh

Energy Value Units
HF -864.7604675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2594 5.4523 -2.1464 5.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7328 -113.0798 -123.2566 1.7941 -1.6468 3.3423

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -864.819291222 Eh

Energy Value Units
HF -864.8192912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2571 5.2829 -2.1023 5.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3783 -113.1432 -122.8632 2.0532 -1.6733 3.2826

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