GENERAL INFO

Title: Oxydemeton-methyl_CONF372_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388120
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

JOB |

Energies

Energy Value Units
SCF Done: -1676.61835566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7383 -6.6108 -2.0324 9.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5077 -93.0452 -110.3946 -2.0904 11.3513 6.7539

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Energies

Energy Value Units
SCF Done: -1676.61835566 Eh
Zero-point correction 0.219771 Eh
Thermal correction to Energy 0.237815 Eh
Thermal correction to Enthalpy 0.238760 Eh
Thermal correction to Gibbs Free Energy 0.171363 Eh
Sum of electronic and zero-point Energies -1676.398584 Eh
Sum of electronic and thermal Energies -1676.380540 Eh
Sum of electronic and thermal Enthalpies -1676.379596 Eh
Sum of electronic and thermal Free Energies -1676.446992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7383 -6.6108 -2.0324 9.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5077 -93.0452 -110.3946 -2.0904 11.3513 6.7539

JOB |

Energies

Energy Value Units
SCF Done: -1676.61835566 Eh

Energy Value Units
HF -1676.6183557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7383 -6.6108 -2.0324 9.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5077 -93.0452 -110.3946 -2.0904 11.3514 6.7539

JOB |

Energies

Energy Value Units
SCF Done: -1676.61835566 Eh

Energy Value Units
HF -1676.6183557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7383 -6.6108 -2.0324 9.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5077 -93.0452 -110.3946 -2.0904 11.3514 6.7539

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1676.71784222 Eh

Energy Value Units
HF -1676.7178422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6153 -6.2919 -2.3937 9.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6367 -92.4075 -108.9297 -2.0724 11.3228 6.0759

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