GENERAL INFO

Title: Fenobucarb_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388400
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -672.975645017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5137 -2.1519 -3.1632 4.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8600 -85.6470 -96.9605 -5.8499 -11.3805 -3.7962

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Energies

Energy Value Units
SCF Done: -672.975645017 Eh
Zero-point correction 0.271346 Eh
Thermal correction to Energy 0.287310 Eh
Thermal correction to Enthalpy 0.288254 Eh
Thermal correction to Gibbs Free Energy 0.226592 Eh
Sum of electronic and zero-point Energies -672.704299 Eh
Sum of electronic and thermal Energies -672.688335 Eh
Sum of electronic and thermal Enthalpies -672.687391 Eh
Sum of electronic and thermal Free Energies -672.749053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5137 -2.1519 -3.1632 4.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8600 -85.6470 -96.9605 -5.8499 -11.3805 -3.7962

JOB |

Energies

Energy Value Units
SCF Done: -672.975645017 Eh

Energy Value Units
HF -672.975645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5137 -2.1519 -3.1632 4.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8600 -85.6470 -96.9605 -5.8499 -11.3805 -3.7962

JOB |

Energies

Energy Value Units
SCF Done: -672.975645017 Eh

Energy Value Units
HF -672.975645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5137 -2.1519 -3.1632 4.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8600 -85.6470 -96.9605 -5.8499 -11.3805 -3.7962

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -673.020889044 Eh

Energy Value Units
HF -673.020889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5257 -2.1733 -3.2381 4.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2689 -85.6959 -96.6542 -5.7039 -11.4250 -3.7537

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