GENERAL INFO

Title: Fenobucarb_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388407
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H17NO2
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: -672.979061831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8735 0.6500 3.0717 3.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6788 -86.0142 -97.0158 1.0431 -10.1814 -1.5232

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Energies

Energy Value Units
SCF Done: -672.979061831 Eh
Zero-point correction 0.271166 Eh
Thermal correction to Energy 0.287247 Eh
Thermal correction to Enthalpy 0.288191 Eh
Thermal correction to Gibbs Free Energy 0.225863 Eh
Sum of electronic and zero-point Energies -672.707896 Eh
Sum of electronic and thermal Energies -672.691815 Eh
Sum of electronic and thermal Enthalpies -672.690871 Eh
Sum of electronic and thermal Free Energies -672.753199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8735 0.6500 3.0717 3.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6788 -86.0142 -97.0158 1.0431 -10.1814 -1.5232

JOB |

Energies

Energy Value Units
SCF Done: -672.979061831 Eh

Energy Value Units
HF -672.9790618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8735 0.6500 3.0717 3.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6788 -86.0142 -97.0158 1.0431 -10.1814 -1.5232

JOB |

Energies

Energy Value Units
SCF Done: -672.979061831 Eh

Energy Value Units
HF -672.9790618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8735 0.6500 3.0717 3.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6788 -86.0142 -97.0158 1.0431 -10.1814 -1.5232

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -673.024501470 Eh

Energy Value Units
HF -673.0245015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8834 0.6401 3.1376 3.7151

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1400 -86.0953 -96.6128 1.1635 -10.1869 -1.6365

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