GENERAL INFO

Title: clomazone_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369802
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

JOB |

Energies

Energy Value Units
SCF Done: -1131.31815640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1877 2.7686 4.0392 5.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7669 -94.7923 -115.4298 -3.4463 11.2354 -3.1576

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Energies

Energy Value Units
SCF Done: -1131.31815640 Eh
Zero-point correction 0.240797 Eh
Thermal correction to Energy 0.255779 Eh
Thermal correction to Enthalpy 0.256723 Eh
Thermal correction to Gibbs Free Energy 0.197793 Eh
Sum of electronic and zero-point Energies -1131.077359 Eh
Sum of electronic and thermal Energies -1131.062377 Eh
Sum of electronic and thermal Enthalpies -1131.061433 Eh
Sum of electronic and thermal Free Energies -1131.120364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1877 2.7686 4.0392 5.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7669 -94.7924 -115.4298 -3.4463 11.2354 -3.1576

JOB |

Energies

Energy Value Units
SCF Done: -1131.31815640 Eh

Energy Value Units
HF -1131.3181564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1877 2.7686 4.0392 5.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7669 -94.7923 -115.4298 -3.4463 11.2354 -3.1576

JOB |

Energies

Energy Value Units
SCF Done: -1131.31815640 Eh

Energy Value Units
HF -1131.3181564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1877 2.7686 4.0392 5.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7669 -94.7923 -115.4298 -3.4463 11.2354 -3.1576

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1131.36774530 Eh

Energy Value Units
HF -1131.3677453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1145 2.7543 4.1021 5.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1654 -94.7915 -114.8342 -3.4368 11.1909 -3.1460

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