GENERAL INFO

Title: ofurace_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380926
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClNO3
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: -1284.09080018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7787 10.7522 -3.5789 11.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5808 -138.2823 -111.4898 2.6786 11.8895 4.2947

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Energies

Energy Value Units
SCF Done: -1284.09080018 Eh
Zero-point correction 0.280303 Eh
Thermal correction to Energy 0.298265 Eh
Thermal correction to Enthalpy 0.299210 Eh
Thermal correction to Gibbs Free Energy 0.233770 Eh
Sum of electronic and zero-point Energies -1283.810498 Eh
Sum of electronic and thermal Energies -1283.792535 Eh
Sum of electronic and thermal Enthalpies -1283.791591 Eh
Sum of electronic and thermal Free Energies -1283.857030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7787 10.7522 -3.5789 11.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5808 -138.2823 -111.4898 2.6786 11.8895 4.2947

JOB |

Energies

Energy Value Units
SCF Done: -1284.09080018 Eh

Energy Value Units
HF -1284.0908002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7787 10.7522 -3.5789 11.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5808 -138.2823 -111.4898 2.6786 11.8895 4.2947

JOB |

Energies

Energy Value Units
SCF Done: -1284.09080018 Eh

Energy Value Units
HF -1284.0908002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7787 10.7522 -3.5789 11.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5808 -138.2823 -111.4898 2.6786 11.8895 4.2947

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1284.15030691 Eh

Energy Value Units
HF -1284.1503069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8158 10.5657 -3.5094 11.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0074 -137.8491 -111.4569 2.7360 11.6293 4.1950

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