GENERAL INFO

Title: clomeprop_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378143
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H15Cl2NO2
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: -1744.68299609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5487 -0.9175 2.6780 3.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0096 -131.9579 -139.8448 13.0877 -6.7480 4.6244

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Energies

Energy Value Units
SCF Done: -1744.68299609 Eh
Zero-point correction 0.276610 Eh
Thermal correction to Energy 0.296389 Eh
Thermal correction to Enthalpy 0.297333 Eh
Thermal correction to Gibbs Free Energy 0.225730 Eh
Sum of electronic and zero-point Energies -1744.406386 Eh
Sum of electronic and thermal Energies -1744.386607 Eh
Sum of electronic and thermal Enthalpies -1744.385663 Eh
Sum of electronic and thermal Free Energies -1744.457266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5487 -0.9175 2.6780 3.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0096 -131.9579 -139.8448 13.0877 -6.7480 4.6244

JOB |

Energies

Energy Value Units
SCF Done: -1744.68299609 Eh

Energy Value Units
HF -1744.6829961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5487 -0.9175 2.6780 3.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0096 -131.9579 -139.8448 13.0877 -6.7480 4.6244

JOB |

Energies

Energy Value Units
SCF Done: -1744.68299609 Eh

Energy Value Units
HF -1744.6829961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5487 -0.9175 2.6780 3.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0096 -131.9579 -139.8448 13.0877 -6.7480 4.6244

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1744.74965504 Eh

Energy Value Units
HF -1744.749655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4919 -0.9089 2.7208 3.7998

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2909 -131.9363 -139.3331 12.8604 -6.7313 4.5994

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