GENERAL INFO

Title: Malathion_CONF891_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388273
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H19O6PS2
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: -1982.06421415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0842 3.7899 1.7309 5.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3365 -131.3199 -133.0708 -24.1226 -1.2135 1.5826

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Energies

Energy Value Units
SCF Done: -1982.06421415 Eh
Zero-point correction 0.298202 Eh
Thermal correction to Energy 0.322622 Eh
Thermal correction to Enthalpy 0.323566 Eh
Thermal correction to Gibbs Free Energy 0.240579 Eh
Sum of electronic and zero-point Energies -1981.766012 Eh
Sum of electronic and thermal Energies -1981.741592 Eh
Sum of electronic and thermal Enthalpies -1981.740648 Eh
Sum of electronic and thermal Free Energies -1981.823635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0842 3.7899 1.7309 5.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3365 -131.3199 -133.0708 -24.1226 -1.2135 1.5826

JOB |

Energies

Energy Value Units
SCF Done: -1982.06421415 Eh

Energy Value Units
HF -1982.0642141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0842 3.7899 1.7309 5.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3365 -131.3199 -133.0708 -24.1226 -1.2135 1.5826

JOB |

Energies

Energy Value Units
SCF Done: -1982.06421415 Eh

Energy Value Units
HF -1982.0642141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0842 3.7899 1.7309 5.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3365 -131.3199 -133.0708 -24.1226 -1.2135 1.5826

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1982.16154413 Eh

Energy Value Units
HF -1982.1615441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1432 3.6730 1.8368 5.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5170 -130.6807 -132.3745 -24.2468 -1.5706 1.6552

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