GENERAL INFO

Title: Fenobucarb_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388406
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: -672.979061759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8727 0.6540 3.0717 3.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6802 -86.0186 -97.0149 1.0293 -10.1828 -1.5223

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Energies

Energy Value Units
SCF Done: -672.979061759 Eh
Zero-point correction 0.271165 Eh
Thermal correction to Energy 0.287248 Eh
Thermal correction to Enthalpy 0.288192 Eh
Thermal correction to Gibbs Free Energy 0.225848 Eh
Sum of electronic and zero-point Energies -672.707897 Eh
Sum of electronic and thermal Energies -672.691814 Eh
Sum of electronic and thermal Enthalpies -672.690870 Eh
Sum of electronic and thermal Free Energies -672.753214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8727 0.6540 3.0717 3.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6802 -86.0186 -97.0149 1.0293 -10.1828 -1.5223

JOB |

Energies

Energy Value Units
SCF Done: -672.979061759 Eh

Energy Value Units
HF -672.9790618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8727 0.6540 3.0717 3.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6802 -86.0186 -97.0149 1.0293 -10.1828 -1.5223

JOB |

Energies

Energy Value Units
SCF Done: -672.979061759 Eh

Energy Value Units
HF -672.9790618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8727 0.6540 3.0717 3.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6802 -86.0186 -97.0149 1.0293 -10.1828 -1.5223

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -673.024501471 Eh

Energy Value Units
HF -673.0245015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8826 0.6441 3.1377 3.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1413 -86.0997 -96.6119 1.1499 -10.1884 -1.6356

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