GENERAL INFO

Title: Malathion_CONF630_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388276
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

JOB |

Energies

Energy Value Units
SCF Done: -1982.06238853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4801 -0.5188 -0.0098 0.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7724 -112.1548 -151.8079 -7.0182 5.4888 1.0044

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Energies

Energy Value Units
SCF Done: -1982.06238853 Eh
Zero-point correction 0.298151 Eh
Thermal correction to Energy 0.322610 Eh
Thermal correction to Enthalpy 0.323554 Eh
Thermal correction to Gibbs Free Energy 0.239796 Eh
Sum of electronic and zero-point Energies -1981.764237 Eh
Sum of electronic and thermal Energies -1981.739778 Eh
Sum of electronic and thermal Enthalpies -1981.738834 Eh
Sum of electronic and thermal Free Energies -1981.822592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4801 -0.5188 -0.0098 0.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7724 -112.1548 -151.8079 -7.0182 5.4888 1.0044

JOB |

Energies

Energy Value Units
SCF Done: -1982.06238853 Eh

Energy Value Units
HF -1982.0623885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4801 -0.5188 -0.0098 0.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7724 -112.1548 -151.8079 -7.0182 5.4888 1.0044

JOB |

Energies

Energy Value Units
SCF Done: -1982.06238853 Eh

Energy Value Units
HF -1982.0623885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4801 -0.5188 -0.0098 0.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7724 -112.1548 -151.8079 -7.0182 5.4888 1.0044

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1982.15972024 Eh

Energy Value Units
HF -1982.1597202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5496 -0.5516 -0.2425 0.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6235 -112.0824 -150.6242 -7.3217 6.0283 1.2585

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