GENERAL INFO

Title: Oxydemeton-methyl_CONF370_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388121
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: -1676.61870894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6307 5.7174 -0.4493 6.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3915 -94.3453 -109.9214 -20.8954 0.3280 -3.6024

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Energies

Energy Value Units
SCF Done: -1676.61870894 Eh
Zero-point correction 0.219266 Eh
Thermal correction to Energy 0.237657 Eh
Thermal correction to Enthalpy 0.238601 Eh
Thermal correction to Gibbs Free Energy 0.169298 Eh
Sum of electronic and zero-point Energies -1676.399443 Eh
Sum of electronic and thermal Energies -1676.381052 Eh
Sum of electronic and thermal Enthalpies -1676.380108 Eh
Sum of electronic and thermal Free Energies -1676.449411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6307 5.7174 -0.4493 6.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3915 -94.3453 -109.9214 -20.8954 0.3280 -3.6024

JOB |

Energies

Energy Value Units
SCF Done: -1676.61870894 Eh

Energy Value Units
HF -1676.6187089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6307 5.7174 -0.4493 6.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3914 -94.3453 -109.9214 -20.8954 0.3280 -3.6024

JOB |

Energies

Energy Value Units
SCF Done: -1676.61870894 Eh

Energy Value Units
HF -1676.6187089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6307 5.7174 -0.4493 6.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3914 -94.3453 -109.9214 -20.8954 0.3280 -3.6024

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1676.71796047 Eh

Energy Value Units
HF -1676.7179605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4286 5.4236 -0.8500 6.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9756 -93.5159 -108.9375 -19.5575 0.2728 -3.4398

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