GENERAL INFO

Title: Malathion_CONF889_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388274
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: -1982.06597979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1531 3.0631 3.1042 4.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9694 -126.3714 -132.9151 23.7163 5.4652 -1.2456

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Energies

Energy Value Units
SCF Done: -1982.06597979 Eh
Zero-point correction 0.298604 Eh
Thermal correction to Energy 0.322748 Eh
Thermal correction to Enthalpy 0.323692 Eh
Thermal correction to Gibbs Free Energy 0.241807 Eh
Sum of electronic and zero-point Energies -1981.767376 Eh
Sum of electronic and thermal Energies -1981.743232 Eh
Sum of electronic and thermal Enthalpies -1981.742288 Eh
Sum of electronic and thermal Free Energies -1981.824172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1531 3.0631 3.1042 4.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9694 -126.3714 -132.9151 23.7163 5.4652 -1.2456

JOB |

Energies

Energy Value Units
SCF Done: -1982.06597979 Eh

Energy Value Units
HF -1982.0659798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1531 3.0631 3.1042 4.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9694 -126.3714 -132.9151 23.7163 5.4652 -1.2456

JOB |

Energies

Energy Value Units
SCF Done: -1982.06597979 Eh

Energy Value Units
HF -1982.0659798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1531 3.0631 3.1042 4.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9694 -126.3714 -132.9151 23.7163 5.4652 -1.2456

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1982.16309047 Eh

Energy Value Units
HF -1982.1630905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2204 2.9481 3.0228 4.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3071 -125.6062 -132.1732 23.7912 5.3516 -1.3915

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