GENERAL INFO

Title: Fenobucarb_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388402
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: -672.974561629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9744 0.7266 3.4037 4.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9315 -85.3805 -97.2474 1.2519 -10.7225 -1.6342

JOB |

Energies

Energy Value Units
SCF Done: -672.974561629 Eh
Zero-point correction 0.271240 Eh
Thermal correction to Energy 0.287303 Eh
Thermal correction to Enthalpy 0.288247 Eh
Thermal correction to Gibbs Free Energy 0.226161 Eh
Sum of electronic and zero-point Energies -672.703321 Eh
Sum of electronic and thermal Energies -672.687259 Eh
Sum of electronic and thermal Enthalpies -672.686315 Eh
Sum of electronic and thermal Free Energies -672.748401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9744 0.7266 3.4037 4.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9315 -85.3805 -97.2474 1.2519 -10.7225 -1.6342

JOB |

Energies

Energy Value Units
SCF Done: -672.974561629 Eh

Energy Value Units
HF -672.9745616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9744 0.7266 3.4037 4.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9315 -85.3805 -97.2474 1.2519 -10.7225 -1.6342

JOB |

Energies

Energy Value Units
SCF Done: -672.974561629 Eh

Energy Value Units
HF -672.9745616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9744 0.7266 3.4037 4.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9315 -85.3805 -97.2474 1.2519 -10.7225 -1.6342

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -673.019800180 Eh

Energy Value Units
HF -673.0198002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9871 0.7121 3.4856 4.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3631 -85.4465 -96.8522 1.3789 -10.7452 -1.7633

Report data Creative Commons License
This HTML file Creative Commons License