GENERAL INFO

Title: mcpa_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244869
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: -1034.48321162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9637 0.9782 -0.0015 2.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3658 -76.5708 -84.4530 -8.4148 0.0102 0.0096

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Energies

Energy Value Units
SCF Done: -1034.48321162 Eh
Zero-point correction 0.165145 Eh
Thermal correction to Energy 0.177702 Eh
Thermal correction to Enthalpy 0.178646 Eh
Thermal correction to Gibbs Free Energy 0.124305 Eh
Sum of electronic and zero-point Energies -1034.318067 Eh
Sum of electronic and thermal Energies -1034.305510 Eh
Sum of electronic and thermal Enthalpies -1034.304566 Eh
Sum of electronic and thermal Free Energies -1034.358907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9637 0.9782 -0.0015 2.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3658 -76.5708 -84.4530 -8.4148 0.0102 0.0096

JOB |

Energies

Energy Value Units
SCF Done: -1034.48321162 Eh

Energy Value Units
HF -1034.4832116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9637 0.9782 -0.0015 2.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3658 -76.5708 -84.4530 -8.4148 0.0102 0.0096

JOB |

Energies

Energy Value Units
SCF Done: -1034.48321162 Eh

Energy Value Units
HF -1034.4832116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9637 0.9782 -0.0015 2.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3658 -76.5708 -84.4530 -8.4148 0.0102 0.0096

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1034.52776265 Eh

Energy Value Units
HF -1034.5277627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9571 1.1294 -0.0016 2.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8618 -76.5069 -84.1011 -8.6092 0.0104 0.0094

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