GENERAL INFO

Title: clomazone_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278663
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1131.31859051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8477 -4.7855 -3.4801 6.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0794 -101.8911 -102.0517 -5.2775 -8.0326 -7.8322

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Energies

Energy Value Units
SCF Done: -1131.31859051 Eh
Zero-point correction 0.240764 Eh
Thermal correction to Energy 0.255742 Eh
Thermal correction to Enthalpy 0.256686 Eh
Thermal correction to Gibbs Free Energy 0.197856 Eh
Sum of electronic and zero-point Energies -1131.077827 Eh
Sum of electronic and thermal Energies -1131.062848 Eh
Sum of electronic and thermal Enthalpies -1131.061904 Eh
Sum of electronic and thermal Free Energies -1131.120734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8477 -4.7855 -3.4801 6.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0794 -101.8911 -102.0517 -5.2775 -8.0326 -7.8322

JOB |

Energies

Energy Value Units
SCF Done: -1131.31859051 Eh

Energy Value Units
HF -1131.3185905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8477 -4.7855 -3.4801 6.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0793 -101.8911 -102.0517 -5.2775 -8.0326 -7.8322

JOB |

Energies

Energy Value Units
SCF Done: -1131.31859051 Eh

Energy Value Units
HF -1131.3185905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8477 -4.7855 -3.4801 6.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0794 -101.8911 -102.0517 -5.2775 -8.0326 -7.8322

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1131.36802481 Eh

Energy Value Units
HF -1131.3680248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9135 -4.7943 -3.4680 6.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3586 -101.6627 -101.8290 -5.2676 -8.0516 -7.6603

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