GENERAL INFO

Title: chlorimuron-ethyl_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431522
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

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Energies

Energy Value Units
SCF Done: -2109.83566428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0014 7.0160 -4.7240 8.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2233 -161.8392 -173.9593 -1.6404 -28.0965 8.1970

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Energies

Energy Value Units
SCF Done: -2109.83566428 Eh
Zero-point correction 0.304364 Eh
Thermal correction to Energy 0.329908 Eh
Thermal correction to Enthalpy 0.330852 Eh
Thermal correction to Gibbs Free Energy 0.246455 Eh
Sum of electronic and zero-point Energies -2109.531301 Eh
Sum of electronic and thermal Energies -2109.505757 Eh
Sum of electronic and thermal Enthalpies -2109.504812 Eh
Sum of electronic and thermal Free Energies -2109.589209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0014 7.0160 -4.7240 8.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2233 -161.8392 -173.9593 -1.6404 -28.0965 8.1969

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Energies

Energy Value Units
SCF Done: -2109.83566428 Eh

Energy Value Units
HF -2109.8356643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0014 7.0160 -4.7240 8.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2233 -161.8392 -173.9593 -1.6404 -28.0965 8.1970

JOB |

Energies

Energy Value Units
SCF Done: -2109.83566428 Eh

Energy Value Units
HF -2109.8356643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0014 7.0160 -4.7240 8.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2233 -161.8392 -173.9593 -1.6404 -28.0965 8.1970

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2109.98074052 Eh

Energy Value Units
HF -2109.9807405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9381 6.9959 -4.5091 8.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2239 -160.7903 -172.8152 -1.3993 -27.4978 8.0661

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