GENERAL INFO

Title: Malathion_CONF916_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388267
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1982.05992619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5643 3.1595 2.6641 4.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5205 -130.2170 -133.4983 26.6571 7.0889 -4.3652

JOB |

Energies

Energy Value Units
SCF Done: -1982.05992619 Eh
Zero-point correction 0.298044 Eh
Thermal correction to Energy 0.322292 Eh
Thermal correction to Enthalpy 0.323236 Eh
Thermal correction to Gibbs Free Energy 0.240969 Eh
Sum of electronic and zero-point Energies -1981.761882 Eh
Sum of electronic and thermal Energies -1981.737634 Eh
Sum of electronic and thermal Enthalpies -1981.736690 Eh
Sum of electronic and thermal Free Energies -1981.818957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5643 3.1595 2.6641 4.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5205 -130.2170 -133.4983 26.6571 7.0889 -4.3652

JOB |

Energies

Energy Value Units
SCF Done: -1982.05992619 Eh

Energy Value Units
HF -1982.0599262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5643 3.1595 2.6641 4.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5205 -130.2170 -133.4983 26.6571 7.0889 -4.3652

JOB |

Energies

Energy Value Units
SCF Done: -1982.05992619 Eh

Energy Value Units
HF -1982.0599262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5643 3.1595 2.6641 4.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5205 -130.2170 -133.4983 26.6571 7.0889 -4.3652

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1982.15651197 Eh

Energy Value Units
HF -1982.156512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6528 3.0558 2.6255 4.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9173 -129.5193 -132.7349 26.8463 7.0174 -4.5561

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