GENERAL INFO

Title: Fenobucarb_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388412
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

JOB |

Energies

Energy Value Units
SCF Done: -672.964051188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3785 -0.5842 -1.9846 2.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0227 -87.7312 -96.0906 -2.5243 -8.1343 -2.4249

JOB |

Energies

Energy Value Units
SCF Done: -672.964051188 Eh
Zero-point correction 0.272064 Eh
Thermal correction to Energy 0.287928 Eh
Thermal correction to Enthalpy 0.288872 Eh
Thermal correction to Gibbs Free Energy 0.227748 Eh
Sum of electronic and zero-point Energies -672.691987 Eh
Sum of electronic and thermal Energies -672.676123 Eh
Sum of electronic and thermal Enthalpies -672.675179 Eh
Sum of electronic and thermal Free Energies -672.736303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3785 -0.5842 -1.9846 2.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0227 -87.7312 -96.0906 -2.5243 -8.1344 -2.4249

JOB |

Energies

Energy Value Units
SCF Done: -672.964051188 Eh

Energy Value Units
HF -672.9640512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3785 -0.5842 -1.9846 2.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0227 -87.7312 -96.0906 -2.5243 -8.1343 -2.4249

JOB |

Energies

Energy Value Units
SCF Done: -672.964051188 Eh

Energy Value Units
HF -672.9640512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3785 -0.5842 -1.9846 2.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0227 -87.7312 -96.0906 -2.5243 -8.1343 -2.4249

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -673.010242915 Eh

Energy Value Units
HF -673.0102429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3710 -0.6038 -2.0123 2.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5048 -87.7667 -95.7323 -2.3873 -8.0719 -2.3543

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