GENERAL INFO

Title: clomazone_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278669
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: -1131.32422492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3019 -4.7140 -2.8664 5.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2971 -105.6212 -100.5106 -4.0773 -6.1987 -6.7763

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Energies

Energy Value Units
SCF Done: -1131.32422492 Eh
Zero-point correction 0.240615 Eh
Thermal correction to Energy 0.255679 Eh
Thermal correction to Enthalpy 0.256623 Eh
Thermal correction to Gibbs Free Energy 0.197041 Eh
Sum of electronic and zero-point Energies -1131.083610 Eh
Sum of electronic and thermal Energies -1131.068546 Eh
Sum of electronic and thermal Enthalpies -1131.067602 Eh
Sum of electronic and thermal Free Energies -1131.127184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3019 -4.7140 -2.8664 5.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2971 -105.6212 -100.5106 -4.0773 -6.1987 -6.7763

JOB |

Energies

Energy Value Units
SCF Done: -1131.32422492 Eh

Energy Value Units
HF -1131.3242249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3019 -4.7140 -2.8664 5.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2971 -105.6212 -100.5106 -4.0773 -6.1987 -6.7763

JOB |

Energies

Energy Value Units
SCF Done: -1131.32422492 Eh

Energy Value Units
HF -1131.3242249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3019 -4.7140 -2.8664 5.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2971 -105.6212 -100.5106 -4.0773 -6.1987 -6.7763

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1131.37392511 Eh

Energy Value Units
HF -1131.3739251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3448 -4.7355 -2.8356 5.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5818 -105.3378 -100.3488 -4.1238 -6.2092 -6.6076

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