GENERAL INFO

Title: quinmerac_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378055
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H8ClNO2
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: -1089.64577805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6205 -3.3882 2.1470 6.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0592 -81.6187 -100.5454 -2.1435 -5.2344 6.4523

JOB |

Energies

Energy Value Units
SCF Done: -1089.64577805 Eh
Zero-point correction 0.166731 Eh
Thermal correction to Energy 0.179673 Eh
Thermal correction to Enthalpy 0.180617 Eh
Thermal correction to Gibbs Free Energy 0.125999 Eh
Sum of electronic and zero-point Energies -1089.479047 Eh
Sum of electronic and thermal Energies -1089.466105 Eh
Sum of electronic and thermal Enthalpies -1089.465161 Eh
Sum of electronic and thermal Free Energies -1089.519779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6205 -3.3883 2.1470 6.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0592 -81.6187 -100.5454 -2.1435 -5.2344 6.4523

JOB |

Energies

Energy Value Units
SCF Done: -1089.64577805 Eh

Energy Value Units
HF -1089.6457781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6205 -3.3882 2.1470 6.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0592 -81.6187 -100.5454 -2.1435 -5.2344 6.4523

JOB |

Energies

Energy Value Units
SCF Done: -1089.64577805 Eh

Energy Value Units
HF -1089.6457781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6205 -3.3882 2.1470 6.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0592 -81.6187 -100.5454 -2.1435 -5.2344 6.4523

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1089.69434596 Eh

Energy Value Units
HF -1089.694346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5933 -3.3410 2.1856 6.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2277 -81.7283 -99.8946 -2.0320 -5.2615 6.5020

Report data Creative Commons License
This HTML file Creative Commons License