GENERAL INFO

Title: Oxydemeton-methyl_CONF383_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388119
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: -1676.61857915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7157 6.0168 -0.5029 7.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2385 -95.5014 -109.5341 -22.6716 0.9588 -4.3831

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Energies

Energy Value Units
SCF Done: -1676.61857915 Eh
Zero-point correction 0.219627 Eh
Thermal correction to Energy 0.237850 Eh
Thermal correction to Enthalpy 0.238794 Eh
Thermal correction to Gibbs Free Energy 0.170488 Eh
Sum of electronic and zero-point Energies -1676.398952 Eh
Sum of electronic and thermal Energies -1676.380729 Eh
Sum of electronic and thermal Enthalpies -1676.379785 Eh
Sum of electronic and thermal Free Energies -1676.448091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7157 6.0168 -0.5029 7.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2385 -95.5014 -109.5341 -22.6716 0.9588 -4.3831

JOB |

Energies

Energy Value Units
SCF Done: -1676.61857915 Eh

Energy Value Units
HF -1676.6185792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7157 6.0168 -0.5029 7.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2385 -95.5014 -109.5341 -22.6716 0.9588 -4.3831

JOB |

Energies

Energy Value Units
SCF Done: -1676.61857915 Eh

Energy Value Units
HF -1676.6185792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7157 6.0168 -0.5029 7.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2385 -95.5014 -109.5341 -22.6716 0.9588 -4.3831

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1676.71766054 Eh

Energy Value Units
HF -1676.7176605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5294 5.7192 -0.8826 6.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8062 -94.6437 -108.5249 -21.3367 0.8744 -4.1767

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