GENERAL INFO

Title: Fenobucarb_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388409
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: -672.980182611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3838 -1.9065 -3.0456 3.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3062 -86.1483 -96.5017 4.1798 11.1161 -0.1147

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Energies

Energy Value Units
SCF Done: -672.980182611 Eh
Zero-point correction 0.271358 Eh
Thermal correction to Energy 0.287279 Eh
Thermal correction to Enthalpy 0.288223 Eh
Thermal correction to Gibbs Free Energy 0.226511 Eh
Sum of electronic and zero-point Energies -672.708824 Eh
Sum of electronic and thermal Energies -672.692904 Eh
Sum of electronic and thermal Enthalpies -672.691960 Eh
Sum of electronic and thermal Free Energies -672.753672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3838 -1.9065 -3.0456 3.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3062 -86.1483 -96.5017 4.1798 11.1161 -0.1147

JOB |

Energies

Energy Value Units
SCF Done: -672.980182611 Eh

Energy Value Units
HF -672.9801826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3838 -1.9065 -3.0456 3.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3062 -86.1483 -96.5017 4.1798 11.1161 -0.1147

JOB |

Energies

Energy Value Units
SCF Done: -672.980182611 Eh

Energy Value Units
HF -672.9801826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3838 -1.9065 -3.0456 3.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3062 -86.1483 -96.5017 4.1798 11.1161 -0.1147

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -673.025584301 Eh

Energy Value Units
HF -673.0255843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3956 -1.9222 -3.1143 3.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7346 -86.2155 -96.1318 4.0582 11.1296 -0.1812

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