GENERAL INFO

Title: Oxydemeton-methyl_CONF386_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388118
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H15O4PS2
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: -1676.61878751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7291 5.3718 1.9578 6.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9264 -93.9959 -108.2321 17.8998 14.3319 -3.7753

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Energies

Energy Value Units
SCF Done: -1676.61878751 Eh
Zero-point correction 0.219431 Eh
Thermal correction to Energy 0.237545 Eh
Thermal correction to Enthalpy 0.238489 Eh
Thermal correction to Gibbs Free Energy 0.170721 Eh
Sum of electronic and zero-point Energies -1676.399356 Eh
Sum of electronic and thermal Energies -1676.381243 Eh
Sum of electronic and thermal Enthalpies -1676.380298 Eh
Sum of electronic and thermal Free Energies -1676.448066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7291 5.3718 1.9578 6.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9264 -93.9959 -108.2321 17.8998 14.3319 -3.7753

JOB |

Energies

Energy Value Units
SCF Done: -1676.61878751 Eh

Energy Value Units
HF -1676.6187875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7291 5.3718 1.9577 6.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9264 -93.9959 -108.2321 17.8998 14.3319 -3.7753

JOB |

Energies

Energy Value Units
SCF Done: -1676.61878751 Eh

Energy Value Units
HF -1676.6187875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7291 5.3718 1.9577 6.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9264 -93.9959 -108.2321 17.8998 14.3319 -3.7753

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1676.71759371 Eh

Energy Value Units
HF -1676.7175937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4088 5.0704 1.7103 5.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8200 -93.1443 -107.1950 16.6023 14.4649 -3.7593

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