GENERAL INFO

Title: Fenobucarb_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388401
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: -672.975891249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3972 2.3106 -3.3258 4.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0258 -85.7152 -96.8115 4.7911 -11.6059 0.2322

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Energies

Energy Value Units
SCF Done: -672.975891249 Eh
Zero-point correction 0.271336 Eh
Thermal correction to Energy 0.287261 Eh
Thermal correction to Enthalpy 0.288205 Eh
Thermal correction to Gibbs Free Energy 0.226670 Eh
Sum of electronic and zero-point Energies -672.704555 Eh
Sum of electronic and thermal Energies -672.688630 Eh
Sum of electronic and thermal Enthalpies -672.687686 Eh
Sum of electronic and thermal Free Energies -672.749222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3972 2.3106 -3.3258 4.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0258 -85.7152 -96.8115 4.7911 -11.6059 0.2322

JOB |

Energies

Energy Value Units
SCF Done: -672.975891249 Eh

Energy Value Units
HF -672.9758912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3972 2.3106 -3.3258 4.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0258 -85.7152 -96.8115 4.7911 -11.6059 0.2322

JOB |

Energies

Energy Value Units
SCF Done: -672.975891249 Eh

Energy Value Units
HF -672.9758912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3972 2.3106 -3.3258 4.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0258 -85.7152 -96.8115 4.7911 -11.6059 0.2322

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -673.021094340 Eh

Energy Value Units
HF -673.0210943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4135 2.3183 -3.4150 4.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4151 -85.7671 -96.4437 4.6549 -11.6526 0.3161

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