GENERAL INFO

Title: clomazone_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369807
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H14ClNO2
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: -1131.32379472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0165 2.5879 3.6844 4.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1048 -95.3462 -114.8157 -3.5142 10.6818 -3.1486

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Energies

Energy Value Units
SCF Done: -1131.32379472 Eh
Zero-point correction 0.240872 Eh
Thermal correction to Energy 0.255837 Eh
Thermal correction to Enthalpy 0.256781 Eh
Thermal correction to Gibbs Free Energy 0.197999 Eh
Sum of electronic and zero-point Energies -1131.082922 Eh
Sum of electronic and thermal Energies -1131.067958 Eh
Sum of electronic and thermal Enthalpies -1131.067013 Eh
Sum of electronic and thermal Free Energies -1131.125796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0165 2.5879 3.6844 4.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1048 -95.3462 -114.8157 -3.5142 10.6818 -3.1486

JOB |

Energies

Energy Value Units
SCF Done: -1131.32379472 Eh

Energy Value Units
HF -1131.3237947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0165 2.5879 3.6844 4.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1048 -95.3462 -114.8157 -3.5142 10.6818 -3.1486

JOB |

Energies

Energy Value Units
SCF Done: -1131.32379472 Eh

Energy Value Units
HF -1131.3237947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0165 2.5879 3.6844 4.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1048 -95.3462 -114.8157 -3.5142 10.6818 -3.1486

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1131.37361843 Eh

Energy Value Units
HF -1131.3736184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9412 2.5730 3.7317 4.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4918 -95.3643 -114.2129 -3.4887 10.6198 -3.1260

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