GENERAL INFO

Title: mecoprop_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378069
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: -1073.81784753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7166 -0.5754 -2.3765 5.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7234 -78.7496 -94.8788 -8.8929 -4.4902 0.4600

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Energies

Energy Value Units
SCF Done: -1073.81784753 Eh
Zero-point correction 0.193125 Eh
Thermal correction to Energy 0.206910 Eh
Thermal correction to Enthalpy 0.207854 Eh
Thermal correction to Gibbs Free Energy 0.151522 Eh
Sum of electronic and zero-point Energies -1073.624722 Eh
Sum of electronic and thermal Energies -1073.610938 Eh
Sum of electronic and thermal Enthalpies -1073.609993 Eh
Sum of electronic and thermal Free Energies -1073.666326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7166 -0.5754 -2.3765 5.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7234 -78.7496 -94.8788 -8.8929 -4.4902 0.4600

JOB |

Energies

Energy Value Units
SCF Done: -1073.81784753 Eh

Energy Value Units
HF -1073.8178475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7166 -0.5754 -2.3765 5.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7234 -78.7496 -94.8788 -8.8929 -4.4902 0.4600

JOB |

Energies

Energy Value Units
SCF Done: -1073.81784753 Eh

Energy Value Units
HF -1073.8178475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7166 -0.5754 -2.3765 5.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7234 -78.7496 -94.8788 -8.8929 -4.4902 0.4600

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1073.86468517 Eh

Energy Value Units
HF -1073.8646852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7658 -0.4822 -2.4227 5.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8375 -78.6702 -94.5207 -8.8073 -4.6927 0.5271

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