GENERAL INFO

Title: mecoprop_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378068
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: -1073.81748837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6347 1.8007 0.3941 3.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5289 -89.0855 -84.6089 3.2678 0.8786 -1.6393

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Energies

Energy Value Units
SCF Done: -1073.81748837 Eh
Zero-point correction 0.193155 Eh
Thermal correction to Energy 0.206969 Eh
Thermal correction to Enthalpy 0.207913 Eh
Thermal correction to Gibbs Free Energy 0.151315 Eh
Sum of electronic and zero-point Energies -1073.624333 Eh
Sum of electronic and thermal Energies -1073.610520 Eh
Sum of electronic and thermal Enthalpies -1073.609575 Eh
Sum of electronic and thermal Free Energies -1073.666173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6347 1.8007 0.3941 3.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5289 -89.0855 -84.6089 3.2678 0.8786 -1.6393

JOB |

Energies

Energy Value Units
SCF Done: -1073.81748837 Eh

Energy Value Units
HF -1073.8174884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6347 1.8007 0.3941 3.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5289 -89.0855 -84.6089 3.2678 0.8786 -1.6393

JOB |

Energies

Energy Value Units
SCF Done: -1073.81748837 Eh

Energy Value Units
HF -1073.8174884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6347 1.8007 0.3941 3.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5289 -89.0855 -84.6089 3.2678 0.8786 -1.6393

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1073.86427964 Eh

Energy Value Units
HF -1073.8642796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6433 1.9353 0.4113 3.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8145 -88.9997 -84.2773 3.4574 0.8997 -1.6138

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