GENERAL INFO

Title: mcpa_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244868
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: -1034.48432269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2733 -3.0349 -0.0014 4.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1262 -78.5914 -84.4635 14.3991 0.0066 -0.0055

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Energies

Energy Value Units
SCF Done: -1034.48432269 Eh
Zero-point correction 0.165165 Eh
Thermal correction to Energy 0.177675 Eh
Thermal correction to Enthalpy 0.178620 Eh
Thermal correction to Gibbs Free Energy 0.124774 Eh
Sum of electronic and zero-point Energies -1034.319158 Eh
Sum of electronic and thermal Energies -1034.306647 Eh
Sum of electronic and thermal Enthalpies -1034.305703 Eh
Sum of electronic and thermal Free Energies -1034.359549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2733 -3.0349 -0.0014 4.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1262 -78.5914 -84.4635 14.3991 0.0066 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -1034.48432269 Eh

Energy Value Units
HF -1034.4843227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2733 -3.0349 -0.0014 4.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1262 -78.5914 -84.4635 14.3991 0.0066 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -1034.48432269 Eh

Energy Value Units
HF -1034.4843227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2733 -3.0349 -0.0014 4.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1262 -78.5914 -84.4635 14.3991 0.0066 -0.0055

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1034.52885748 Eh

Energy Value Units
HF -1034.5288575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2784 -2.9781 -0.0013 4.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6435 -78.3727 -84.1055 14.4766 0.0066 -0.0053

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