GENERAL INFO

Title: chlorimuron-ethyl_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431523
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H15ClN4O6S
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: -2109.83571409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0096 7.0238 -4.7164 8.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1450 -161.8550 -173.9884 -1.6388 -28.0689 8.1668

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Energies

Energy Value Units
SCF Done: -2109.83571409 Eh
Zero-point correction 0.304354 Eh
Thermal correction to Energy 0.329902 Eh
Thermal correction to Enthalpy 0.330846 Eh
Thermal correction to Gibbs Free Energy 0.246414 Eh
Sum of electronic and zero-point Energies -2109.531360 Eh
Sum of electronic and thermal Energies -2109.505812 Eh
Sum of electronic and thermal Enthalpies -2109.504868 Eh
Sum of electronic and thermal Free Energies -2109.589300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0096 7.0238 -4.7164 8.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1450 -161.8550 -173.9884 -1.6388 -28.0689 8.1668

JOB |

Energies

Energy Value Units
SCF Done: -2109.83571409 Eh

Energy Value Units
HF -2109.8357141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0096 7.0238 -4.7164 8.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1450 -161.8550 -173.9884 -1.6388 -28.0689 8.1668

JOB |

Energies

Energy Value Units
SCF Done: -2109.83571409 Eh

Energy Value Units
HF -2109.8357141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0096 7.0238 -4.7164 8.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1450 -161.8550 -173.9884 -1.6388 -28.0689 8.1668

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2109.98073996 Eh

Energy Value Units
HF -2109.98074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9457 7.0039 -4.5026 8.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1478 -160.8028 -172.8432 -1.3998 -27.4771 8.0368

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