GENERAL INFO

Title: clomazone_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369806
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

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Energies

Energy Value Units
SCF Done: -1131.32277656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2934 0.2824 -3.5585 3.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3583 -103.1581 -103.3480 13.4176 7.9462 -6.0118

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Energies

Energy Value Units
SCF Done: -1131.32277656 Eh
Zero-point correction 0.240421 Eh
Thermal correction to Energy 0.255621 Eh
Thermal correction to Enthalpy 0.256565 Eh
Thermal correction to Gibbs Free Energy 0.195636 Eh
Sum of electronic and zero-point Energies -1131.082356 Eh
Sum of electronic and thermal Energies -1131.067156 Eh
Sum of electronic and thermal Enthalpies -1131.066212 Eh
Sum of electronic and thermal Free Energies -1131.127141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2934 0.2824 -3.5585 3.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3583 -103.1581 -103.3480 13.4176 7.9462 -6.0118

JOB |

Energies

Energy Value Units
SCF Done: -1131.32277656 Eh

Energy Value Units
HF -1131.3227766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2934 0.2824 -3.5585 3.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3583 -103.1581 -103.3480 13.4176 7.9462 -6.0118

JOB |

Energies

Energy Value Units
SCF Done: -1131.32277656 Eh

Energy Value Units
HF -1131.3227766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2934 0.2824 -3.5585 3.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3583 -103.1581 -103.3480 13.4176 7.9462 -6.0118

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1131.37247839 Eh

Energy Value Units
HF -1131.3724784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3573 0.2017 -3.5367 3.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5339 -102.9967 -103.1043 13.3367 7.9377 -5.8968

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