GENERAL INFO

Title: Ethion_CONF161_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388468
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H22O4P2S4
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: -2933.13115284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5601 4.5411 -1.3834 5.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5957 -148.8430 -171.0342 -8.4369 21.6890 6.0377

JOB |

Energies

Energy Value Units
SCF Done: -2933.13115284 Eh
Zero-point correction 0.322591 Eh
Thermal correction to Energy 0.349204 Eh
Thermal correction to Enthalpy 0.350148 Eh
Thermal correction to Gibbs Free Energy 0.262524 Eh
Sum of electronic and zero-point Energies -2932.808562 Eh
Sum of electronic and thermal Energies -2932.781949 Eh
Sum of electronic and thermal Enthalpies -2932.781005 Eh
Sum of electronic and thermal Free Energies -2932.868628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5601 4.5411 -1.3834 5.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5957 -148.8430 -171.0342 -8.4369 21.6890 6.0377

JOB |

Energies

Energy Value Units
SCF Done: -2933.13115284 Eh

Energy Value Units
HF -2933.1311528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5601 4.5411 -1.3834 5.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5957 -148.8430 -171.0342 -8.4369 21.6890 6.0377

JOB |

Energies

Energy Value Units
SCF Done: -2933.13115284 Eh

Energy Value Units
HF -2933.1311528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5601 4.5411 -1.3834 5.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5957 -148.8430 -171.0342 -8.4369 21.6890 6.0377

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2933.25479242 Eh

Energy Value Units
HF -2933.2547924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4029 4.7080 -1.0589 5.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7018 -148.2300 -169.4092 -8.6119 21.6557 5.8976

Report data Creative Commons License
This HTML file Creative Commons License