GENERAL INFO

Title: clomazone_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369808
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: -1131.32379110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2008 0.4048 -3.2433 3.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8356 -100.7865 -102.7408 12.8219 7.7659 -5.4512

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Energies

Energy Value Units
SCF Done: -1131.32379110 Eh
Zero-point correction 0.240758 Eh
Thermal correction to Energy 0.255725 Eh
Thermal correction to Enthalpy 0.256669 Eh
Thermal correction to Gibbs Free Energy 0.197699 Eh
Sum of electronic and zero-point Energies -1131.083033 Eh
Sum of electronic and thermal Energies -1131.068066 Eh
Sum of electronic and thermal Enthalpies -1131.067122 Eh
Sum of electronic and thermal Free Energies -1131.126093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2008 0.4048 -3.2433 3.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8356 -100.7865 -102.7408 12.8219 7.7659 -5.4512

JOB |

Energies

Energy Value Units
SCF Done: -1131.32379110 Eh

Energy Value Units
HF -1131.3237911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2008 0.4048 -3.2433 3.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8356 -100.7865 -102.7408 12.8219 7.7659 -5.4512

JOB |

Energies

Energy Value Units
SCF Done: -1131.32379110 Eh

Energy Value Units
HF -1131.3237911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2008 0.4048 -3.2433 3.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8356 -100.7865 -102.7408 12.8219 7.7659 -5.4512

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1131.37354823 Eh

Energy Value Units
HF -1131.3735482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1244 0.3317 -3.2183 3.2378

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9410 -100.6506 -102.5037 12.6925 7.7869 -5.3696

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