GENERAL INFO

Title: mcpa_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378094
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H9ClO3
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

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Energies

Energy Value Units
SCF Done: -1034.48505473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4918 -0.2903 -2.4785 5.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0809 -74.1644 -88.1885 9.7763 4.2387 0.6013

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Energies

Energy Value Units
SCF Done: -1034.48505473 Eh
Zero-point correction 0.165252 Eh
Thermal correction to Energy 0.177593 Eh
Thermal correction to Enthalpy 0.178537 Eh
Thermal correction to Gibbs Free Energy 0.125281 Eh
Sum of electronic and zero-point Energies -1034.319802 Eh
Sum of electronic and thermal Energies -1034.307462 Eh
Sum of electronic and thermal Enthalpies -1034.306517 Eh
Sum of electronic and thermal Free Energies -1034.359774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4918 -0.2903 -2.4785 5.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0809 -74.1644 -88.1885 9.7763 4.2387 0.6013

JOB |

Energies

Energy Value Units
SCF Done: -1034.48505473 Eh

Energy Value Units
HF -1034.4850547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4918 -0.2903 -2.4785 5.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0809 -74.1644 -88.1885 9.7763 4.2387 0.6013

JOB |

Energies

Energy Value Units
SCF Done: -1034.48505473 Eh

Energy Value Units
HF -1034.4850547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4918 -0.2903 -2.4785 5.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0809 -74.1644 -88.1885 9.7763 4.2387 0.6013

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1034.52963162 Eh

Energy Value Units
HF -1034.5296316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5314 -0.1785 -2.5236 5.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1894 -74.0719 -87.8042 9.6145 4.4703 0.6219

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