GENERAL INFO

Title: mefenacet_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369428
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: -1276.59707705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5522 3.6967 -1.9075 6.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6817 -126.5219 -131.3588 -3.8014 -3.0512 8.3435

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Energies

Energy Value Units
SCF Done: -1276.59707705 Eh
Zero-point correction 0.269935 Eh
Thermal correction to Energy 0.287978 Eh
Thermal correction to Enthalpy 0.288923 Eh
Thermal correction to Gibbs Free Energy 0.220620 Eh
Sum of electronic and zero-point Energies -1276.327142 Eh
Sum of electronic and thermal Energies -1276.309099 Eh
Sum of electronic and thermal Enthalpies -1276.308154 Eh
Sum of electronic and thermal Free Energies -1276.376457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5522 3.6967 -1.9075 6.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6817 -126.5219 -131.3588 -3.8014 -3.0512 8.3435

JOB |

Energies

Energy Value Units
SCF Done: -1276.59707705 Eh

Energy Value Units
HF -1276.5970771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5522 3.6967 -1.9075 6.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6817 -126.5219 -131.3588 -3.8014 -3.0512 8.3435

JOB |

Energies

Energy Value Units
SCF Done: -1276.59707705 Eh

Energy Value Units
HF -1276.5970771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5522 3.6967 -1.9075 6.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6817 -126.5219 -131.3588 -3.8014 -3.0512 8.3435

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1276.66684696 Eh

Energy Value Units
HF -1276.666847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5488 3.5570 -1.9047 6.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3114 -126.1636 -130.9585 -3.5423 -2.8772 8.3443

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