GENERAL INFO

Title: Fenobucarb_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388403
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: -672.974467792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0753 -3.2000 -2.6493 4.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0665 -87.5284 -94.2687 8.9060 11.5261 -4.9212

JOB |

Energies

Energy Value Units
SCF Done: -672.974467792 Eh
Zero-point correction 0.271160 Eh
Thermal correction to Energy 0.287138 Eh
Thermal correction to Enthalpy 0.288082 Eh
Thermal correction to Gibbs Free Energy 0.226731 Eh
Sum of electronic and zero-point Energies -672.703308 Eh
Sum of electronic and thermal Energies -672.687330 Eh
Sum of electronic and thermal Enthalpies -672.686386 Eh
Sum of electronic and thermal Free Energies -672.747737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0753 -3.2000 -2.6493 4.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0665 -87.5284 -94.2687 8.9060 11.5261 -4.9212

JOB |

Energies

Energy Value Units
SCF Done: -672.974467792 Eh

Energy Value Units
HF -672.9744678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0753 -3.2000 -2.6493 4.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0665 -87.5284 -94.2687 8.9060 11.5261 -4.9212

JOB |

Energies

Energy Value Units
SCF Done: -672.974467792 Eh

Energy Value Units
HF -672.9744678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0753 -3.2000 -2.6493 4.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0665 -87.5284 -94.2687 8.9060 11.5261 -4.9212

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -673.019638836 Eh

Energy Value Units
HF -673.0196388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0695 -3.2575 -2.6954 4.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4566 -87.5443 -93.9943 8.7657 11.5702 -4.8193

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