GENERAL INFO

Title: mefenacet_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369427
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H14N2O2S
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: -1276.59707704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5528 3.6963 -1.9067 6.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6785 -126.5216 -131.3588 -3.8018 -3.0514 8.3403

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Energies

Energy Value Units
SCF Done: -1276.59707704 Eh
Zero-point correction 0.269934 Eh
Thermal correction to Energy 0.287978 Eh
Thermal correction to Enthalpy 0.288922 Eh
Thermal correction to Gibbs Free Energy 0.220616 Eh
Sum of electronic and zero-point Energies -1276.327143 Eh
Sum of electronic and thermal Energies -1276.309099 Eh
Sum of electronic and thermal Enthalpies -1276.308155 Eh
Sum of electronic and thermal Free Energies -1276.376461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5528 3.6963 -1.9067 6.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6785 -126.5216 -131.3588 -3.8018 -3.0514 8.3403

JOB |

Energies

Energy Value Units
SCF Done: -1276.59707704 Eh

Energy Value Units
HF -1276.597077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5528 3.6963 -1.9067 6.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6785 -126.5216 -131.3588 -3.8018 -3.0514 8.3403

JOB |

Energies

Energy Value Units
SCF Done: -1276.59707704 Eh

Energy Value Units
HF -1276.597077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5528 3.6963 -1.9067 6.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6785 -126.5216 -131.3588 -3.8018 -3.0514 8.3403

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1276.66684682 Eh

Energy Value Units
HF -1276.6668468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5495 3.5566 -1.9040 6.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3083 -126.1633 -130.9585 -3.5428 -2.8774 8.3412

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