GENERAL INFO

Title: mecoprop_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244841
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H11ClO3
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: -1073.81506815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7346 -3.1447 0.5414 4.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1463 -86.4205 -90.1761 13.0145 1.0111 1.9520

JOB |

Energies

Energy Value Units
SCF Done: -1073.81506815 Eh
Zero-point correction 0.192858 Eh
Thermal correction to Energy 0.206801 Eh
Thermal correction to Enthalpy 0.207745 Eh
Thermal correction to Gibbs Free Energy 0.150681 Eh
Sum of electronic and zero-point Energies -1073.622210 Eh
Sum of electronic and thermal Energies -1073.608267 Eh
Sum of electronic and thermal Enthalpies -1073.607323 Eh
Sum of electronic and thermal Free Energies -1073.664387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7346 -3.1447 0.5414 4.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1463 -86.4205 -90.1761 13.0145 1.0111 1.9520

JOB |

Energies

Energy Value Units
SCF Done: -1073.81506815 Eh

Energy Value Units
HF -1073.8150682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7346 -3.1447 0.5414 4.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1463 -86.4205 -90.1761 13.0145 1.0111 1.9520

JOB |

Energies

Energy Value Units
SCF Done: -1073.81506815 Eh

Energy Value Units
HF -1073.8150682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7346 -3.1447 0.5414 4.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1463 -86.4205 -90.1761 13.0145 1.0111 1.9520

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1073.86185589 Eh

Energy Value Units
HF -1073.8618559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7617 -3.1062 0.5596 4.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6230 -86.2144 -89.8258 13.1720 0.9430 1.9376

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