GENERAL INFO

Title: Malathion_CONF916_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388272
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: -1982.06578836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6808 3.1602 2.6954 4.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7647 -130.8466 -133.6265 25.1566 6.4310 -4.0403

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Energies

Energy Value Units
SCF Done: -1982.06578836 Eh
Zero-point correction 0.298383 Eh
Thermal correction to Energy 0.322596 Eh
Thermal correction to Enthalpy 0.323540 Eh
Thermal correction to Gibbs Free Energy 0.241586 Eh
Sum of electronic and zero-point Energies -1981.767405 Eh
Sum of electronic and thermal Energies -1981.743193 Eh
Sum of electronic and thermal Enthalpies -1981.742249 Eh
Sum of electronic and thermal Free Energies -1981.824202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6808 3.1602 2.6954 4.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7647 -130.8466 -133.6265 25.1566 6.4310 -4.0403

JOB |

Energies

Energy Value Units
SCF Done: -1982.06578836 Eh

Energy Value Units
HF -1982.0657884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6808 3.1602 2.6954 4.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7647 -130.8466 -133.6265 25.1566 6.4310 -4.0403

JOB |

Energies

Energy Value Units
SCF Done: -1982.06578836 Eh

Energy Value Units
HF -1982.0657884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6808 3.1602 2.6954 4.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7647 -130.8466 -133.6265 25.1566 6.4310 -4.0403

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1982.16287870 Eh

Energy Value Units
HF -1982.1628787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7661 3.0587 2.6452 4.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1506 -130.1362 -132.8670 25.2649 6.3441 -4.2177

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