GENERAL INFO

Title: mepronil_CONF62_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424001
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: -864.767654174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2501 4.6912 -1.7832 5.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8567 -114.0845 -122.8597 1.9839 -1.2963 3.0891

JOB |

Energies

Energy Value Units
SCF Done: -864.767654174 Eh
Zero-point correction 0.323319 Eh
Thermal correction to Energy 0.342259 Eh
Thermal correction to Enthalpy 0.343203 Eh
Thermal correction to Gibbs Free Energy 0.274393 Eh
Sum of electronic and zero-point Energies -864.444335 Eh
Sum of electronic and thermal Energies -864.425395 Eh
Sum of electronic and thermal Enthalpies -864.424451 Eh
Sum of electronic and thermal Free Energies -864.493261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2501 4.6912 -1.7832 5.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8567 -114.0845 -122.8597 1.9839 -1.2963 3.0891

JOB |

Energies

Energy Value Units
SCF Done: -864.767654174 Eh

Energy Value Units
HF -864.7676542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2501 4.6912 -1.7832 5.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8568 -114.0846 -122.8597 1.9839 -1.2963 3.0891

JOB |

Energies

Energy Value Units
SCF Done: -864.767654174 Eh

Energy Value Units
HF -864.7676542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2501 4.6912 -1.7832 5.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8568 -114.0846 -122.8597 1.9839 -1.2963 3.0891

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -864.826823706 Eh

Energy Value Units
HF -864.8268237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2476 4.5214 -1.7322 4.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5569 -114.1538 -122.4715 2.2184 -1.3221 3.0284

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