GENERAL INFO

Title: Ethoprophos_CONF412_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388453
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H19O2PS2
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: -1604.82365601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6403 0.3141 0.1527 0.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6856 -92.0667 -113.9586 -0.0639 -2.7855 -2.1836

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Energies

Energy Value Units
SCF Done: -1604.82365601 Eh
Zero-point correction 0.268379 Eh
Thermal correction to Energy 0.286894 Eh
Thermal correction to Enthalpy 0.287838 Eh
Thermal correction to Gibbs Free Energy 0.219253 Eh
Sum of electronic and zero-point Energies -1604.555277 Eh
Sum of electronic and thermal Energies -1604.536762 Eh
Sum of electronic and thermal Enthalpies -1604.535818 Eh
Sum of electronic and thermal Free Energies -1604.604403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6403 0.3141 0.1527 0.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6856 -92.0667 -113.9586 -0.0639 -2.7855 -2.1836

JOB |

Energies

Energy Value Units
SCF Done: -1604.82365601 Eh

Energy Value Units
HF -1604.823656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6403 0.3141 0.1527 0.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6856 -92.0667 -113.9586 -0.0639 -2.7855 -2.1836

JOB |

Energies

Energy Value Units
SCF Done: -1604.82365601 Eh

Energy Value Units
HF -1604.823656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6403 0.3141 0.1527 0.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6856 -92.0667 -113.9586 -0.0639 -2.7855 -2.1836

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1604.89521043 Eh

Energy Value Units
HF -1604.8952104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6944 0.2958 0.0254 0.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3724 -91.8419 -112.8324 -0.0349 -2.6438 -2.2560

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