GENERAL INFO

Title: Fenobucarb_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388405
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: -672.980131070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4429 -1.9577 -2.8686 3.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5917 -86.1724 -96.7457 -5.6786 -10.7417 -3.5594

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Energies

Energy Value Units
SCF Done: -672.980131070 Eh
Zero-point correction 0.271306 Eh
Thermal correction to Energy 0.287269 Eh
Thermal correction to Enthalpy 0.288213 Eh
Thermal correction to Gibbs Free Energy 0.226426 Eh
Sum of electronic and zero-point Energies -672.708825 Eh
Sum of electronic and thermal Energies -672.692862 Eh
Sum of electronic and thermal Enthalpies -672.691918 Eh
Sum of electronic and thermal Free Energies -672.753705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4429 -1.9577 -2.8686 3.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5917 -86.1724 -96.7457 -5.6786 -10.7417 -3.5594

JOB |

Energies

Energy Value Units
SCF Done: -672.980131070 Eh

Energy Value Units
HF -672.9801311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4429 -1.9577 -2.8686 3.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5917 -86.1724 -96.7457 -5.6786 -10.7417 -3.5594

JOB |

Energies

Energy Value Units
SCF Done: -672.980131070 Eh

Energy Value Units
HF -672.9801311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4429 -1.9577 -2.8686 3.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5917 -86.1724 -96.7457 -5.6786 -10.7417 -3.5594

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -673.025580322 Eh

Energy Value Units
HF -673.0255803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4497 -1.9799 -2.9269 3.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0293 -86.2268 -96.4320 -5.5271 -10.7629 -3.4974

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