GENERAL INFO

Title: Benzoximate_CONF50_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352390
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H18ClNO5
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1588.14342679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0535 -0.8371 0.2293 2.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4658 -158.0863 -136.3205 5.2077 -8.6574 -1.7516

JOB |

Energies

Energy Value Units
SCF Done: -1588.14342679 Eh
Zero-point correction 0.330870 Eh
Thermal correction to Energy 0.355466 Eh
Thermal correction to Enthalpy 0.356411 Eh
Thermal correction to Gibbs Free Energy 0.272589 Eh
Sum of electronic and zero-point Energies -1587.812556 Eh
Sum of electronic and thermal Energies -1587.787960 Eh
Sum of electronic and thermal Enthalpies -1587.787016 Eh
Sum of electronic and thermal Free Energies -1587.870838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0535 -0.8371 0.2293 2.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4657 -158.0863 -136.3205 5.2077 -8.6574 -1.7516

JOB |

Energies

Energy Value Units
SCF Done: -1588.14342679 Eh

Energy Value Units
HF -1588.1434268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0535 -0.8371 0.2293 2.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4658 -158.0863 -136.3205 5.2077 -8.6574 -1.7516

JOB |

Energies

Energy Value Units
SCF Done: -1588.14342679 Eh

Energy Value Units
HF -1588.1434268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0535 -0.8371 0.2293 2.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4658 -158.0863 -136.3205 5.2077 -8.6574 -1.7516

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1588.22786174 Eh

Energy Value Units
HF -1588.2278617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8614 -0.8768 0.1564 2.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6977 -158.2020 -136.5812 5.2581 -8.4893 -1.7752

Report data Creative Commons License
This HTML file Creative Commons License