GENERAL INFO

Title: mcpa_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378095
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

JOB |

Energies

Energy Value Units
SCF Done: -1034.48436652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8971 1.5419 0.3368 2.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3882 -80.8630 -78.7046 2.2009 2.4364 -1.4109

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Energies

Energy Value Units
SCF Done: -1034.48436652 Eh
Zero-point correction 0.165321 Eh
Thermal correction to Energy 0.177675 Eh
Thermal correction to Enthalpy 0.178619 Eh
Thermal correction to Gibbs Free Energy 0.125000 Eh
Sum of electronic and zero-point Energies -1034.319045 Eh
Sum of electronic and thermal Energies -1034.306691 Eh
Sum of electronic and thermal Enthalpies -1034.305747 Eh
Sum of electronic and thermal Free Energies -1034.359366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8971 1.5419 0.3368 2.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3882 -80.8630 -78.7046 2.2009 2.4364 -1.4109

JOB |

Energies

Energy Value Units
SCF Done: -1034.48436652 Eh

Energy Value Units
HF -1034.4843665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8971 1.5419 0.3368 2.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3882 -80.8630 -78.7046 2.2009 2.4364 -1.4109

JOB |

Energies

Energy Value Units
SCF Done: -1034.48436652 Eh

Energy Value Units
HF -1034.4843665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8971 1.5419 0.3368 2.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3882 -80.8630 -78.7046 2.2009 2.4364 -1.4109

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1034.52889043 Eh

Energy Value Units
HF -1034.5288904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8831 1.6867 0.3554 2.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7407 -80.7297 -78.3971 2.4306 2.4952 -1.4191

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