GENERAL INFO

Title: Malathion_CONF871_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388275
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: -1982.06439819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2436 3.9353 1.3415 5.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6696 -128.3649 -133.4582 -22.9148 -1.1931 -0.5923

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Energies

Energy Value Units
SCF Done: -1982.06439819 Eh
Zero-point correction 0.298261 Eh
Thermal correction to Energy 0.322641 Eh
Thermal correction to Enthalpy 0.323585 Eh
Thermal correction to Gibbs Free Energy 0.240728 Eh
Sum of electronic and zero-point Energies -1981.766137 Eh
Sum of electronic and thermal Energies -1981.741757 Eh
Sum of electronic and thermal Enthalpies -1981.740813 Eh
Sum of electronic and thermal Free Energies -1981.823670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2436 3.9353 1.3415 5.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6695 -128.3649 -133.4582 -22.9148 -1.1931 -0.5923

JOB |

Energies

Energy Value Units
SCF Done: -1982.06439819 Eh

Energy Value Units
HF -1982.0643982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2436 3.9353 1.3415 5.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6696 -128.3649 -133.4582 -22.9148 -1.1931 -0.5923

JOB |

Energies

Energy Value Units
SCF Done: -1982.06439819 Eh

Energy Value Units
HF -1982.0643982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2436 3.9353 1.3415 5.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6696 -128.3649 -133.4582 -22.9148 -1.1931 -0.5923

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1982.16175527 Eh

Energy Value Units
HF -1982.1617553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2772 3.8150 1.4783 5.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8174 -127.6680 -132.7944 -23.0574 -1.5325 -0.5417

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