GENERAL INFO

Title: mecoprop_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378070
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: -1073.81748816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6351 1.8014 0.3948 3.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5165 -89.0912 -84.6081 3.2672 0.8769 -1.6385

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Energies

Energy Value Units
SCF Done: -1073.81748816 Eh
Zero-point correction 0.193152 Eh
Thermal correction to Energy 0.206967 Eh
Thermal correction to Enthalpy 0.207911 Eh
Thermal correction to Gibbs Free Energy 0.151302 Eh
Sum of electronic and zero-point Energies -1073.624336 Eh
Sum of electronic and thermal Energies -1073.610521 Eh
Sum of electronic and thermal Enthalpies -1073.609577 Eh
Sum of electronic and thermal Free Energies -1073.666187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6351 1.8014 0.3948 3.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5165 -89.0912 -84.6081 3.2672 0.8769 -1.6385

JOB |

Energies

Energy Value Units
SCF Done: -1073.81748816 Eh

Energy Value Units
HF -1073.8174882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6351 1.8014 0.3948 3.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5165 -89.0912 -84.6081 3.2672 0.8769 -1.6385

JOB |

Energies

Energy Value Units
SCF Done: -1073.81748816 Eh

Energy Value Units
HF -1073.8174882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6351 1.8014 0.3948 3.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5165 -89.0912 -84.6081 3.2672 0.8769 -1.6385

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1073.86428017 Eh

Energy Value Units
HF -1073.8642802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6438 1.9360 0.4119 3.3026

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8020 -89.0053 -84.2765 3.4568 0.8980 -1.6132

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