GENERAL INFO

Title: clomazone_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369800
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: -1131.31827334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8527 -4.8588 -3.4995 6.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4576 -105.3357 -100.4128 4.2576 7.5571 -7.5753

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Energies

Energy Value Units
SCF Done: -1131.31827334 Eh
Zero-point correction 0.240672 Eh
Thermal correction to Energy 0.255687 Eh
Thermal correction to Enthalpy 0.256631 Eh
Thermal correction to Gibbs Free Energy 0.197369 Eh
Sum of electronic and zero-point Energies -1131.077601 Eh
Sum of electronic and thermal Energies -1131.062587 Eh
Sum of electronic and thermal Enthalpies -1131.061642 Eh
Sum of electronic and thermal Free Energies -1131.120904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8527 -4.8588 -3.4995 6.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4576 -105.3358 -100.4128 4.2576 7.5571 -7.5753

JOB |

Energies

Energy Value Units
SCF Done: -1131.31827334 Eh

Energy Value Units
HF -1131.3182733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8527 -4.8588 -3.4995 6.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4576 -105.3358 -100.4128 4.2576 7.5571 -7.5753

JOB |

Energies

Energy Value Units
SCF Done: -1131.31827334 Eh

Energy Value Units
HF -1131.3182733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8527 -4.8588 -3.4995 6.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4576 -105.3358 -100.4128 4.2576 7.5571 -7.5753

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1131.36774016 Eh

Energy Value Units
HF -1131.3677402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8996 -4.9025 -3.4649 6.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7019 -105.0371 -100.2499 4.3314 7.5608 -7.4095

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