GENERAL INFO

Title: Ethion_CONF151_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388469
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: -2933.12896115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8329 1.0466 4.8278 5.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7087 -149.7793 -171.4244 6.3209 0.8601 -0.5067

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Energies

Energy Value Units
SCF Done: -2933.12896115 Eh
Zero-point correction 0.322102 Eh
Thermal correction to Energy 0.348921 Eh
Thermal correction to Enthalpy 0.349865 Eh
Thermal correction to Gibbs Free Energy 0.261586 Eh
Sum of electronic and zero-point Energies -2932.806860 Eh
Sum of electronic and thermal Energies -2932.780040 Eh
Sum of electronic and thermal Enthalpies -2932.779096 Eh
Sum of electronic and thermal Free Energies -2932.867375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8329 1.0466 4.8278 5.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7087 -149.7793 -171.4244 6.3209 0.8601 -0.5066

JOB |

Energies

Energy Value Units
SCF Done: -2933.12896115 Eh

Energy Value Units
HF -2933.1289611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8329 1.0466 4.8278 5.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7087 -149.7793 -171.4244 6.3209 0.8601 -0.5067

JOB |

Energies

Energy Value Units
SCF Done: -2933.12896115 Eh

Energy Value Units
HF -2933.1289611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8329 1.0466 4.8278 5.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7087 -149.7793 -171.4244 6.3209 0.8601 -0.5067

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2933.25272743 Eh

Energy Value Units
HF -2933.2527274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9027 1.2226 5.0651 5.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5812 -148.8671 -170.2760 6.1534 0.9824 -0.4208

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