GENERAL INFO

Title: chlorimuron-ethyl_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431521
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: -2109.83566421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0041 7.0182 -4.7237 8.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2029 -161.8450 -173.9681 -1.6392 -28.0897 8.1927

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Energies

Energy Value Units
SCF Done: -2109.83566421 Eh
Zero-point correction 0.304362 Eh
Thermal correction to Energy 0.329906 Eh
Thermal correction to Enthalpy 0.330850 Eh
Thermal correction to Gibbs Free Energy 0.246448 Eh
Sum of electronic and zero-point Energies -2109.531303 Eh
Sum of electronic and thermal Energies -2109.505758 Eh
Sum of electronic and thermal Enthalpies -2109.504814 Eh
Sum of electronic and thermal Free Energies -2109.589216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0041 7.0182 -4.7237 8.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2029 -161.8451 -173.9681 -1.6392 -28.0897 8.1927

JOB |

Energies

Energy Value Units
SCF Done: -2109.83566421 Eh

Energy Value Units
HF -2109.8356642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0041 7.0182 -4.7237 8.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2029 -161.8450 -173.9681 -1.6392 -28.0896 8.1927

JOB |

Energies

Energy Value Units
SCF Done: -2109.83566421 Eh

Energy Value Units
HF -2109.8356642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0041 7.0182 -4.7237 8.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2029 -161.8450 -173.9681 -1.6392 -28.0896 8.1927

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2109.98073699 Eh

Energy Value Units
HF -2109.980737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9407 6.9981 -4.5089 8.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2037 -160.7959 -172.8238 -1.3980 -27.4911 8.0621

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