GENERAL INFO

Title: Ethion_CONF75_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388466
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: -2933.13109825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6172 4.6455 -1.5850 5.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0136 -149.0938 -172.2919 -7.3729 20.9466 0.1677

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Energies

Energy Value Units
SCF Done: -2933.13109825 Eh
Zero-point correction 0.322404 Eh
Thermal correction to Energy 0.349087 Eh
Thermal correction to Enthalpy 0.350031 Eh
Thermal correction to Gibbs Free Energy 0.262263 Eh
Sum of electronic and zero-point Energies -2932.808695 Eh
Sum of electronic and thermal Energies -2932.782011 Eh
Sum of electronic and thermal Enthalpies -2932.781067 Eh
Sum of electronic and thermal Free Energies -2932.868835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6172 4.6455 -1.5850 5.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0136 -149.0938 -172.2919 -7.3729 20.9466 0.1677

JOB |

Energies

Energy Value Units
SCF Done: -2933.13109825 Eh

Energy Value Units
HF -2933.1310982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6172 4.6455 -1.5850 5.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0136 -149.0938 -172.2919 -7.3729 20.9466 0.1677

JOB |

Energies

Energy Value Units
SCF Done: -2933.13109825 Eh

Energy Value Units
HF -2933.1310982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6172 4.6455 -1.5850 5.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0136 -149.0938 -172.2919 -7.3729 20.9466 0.1677

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2933.25449889 Eh

Energy Value Units
HF -2933.2544989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5729 4.8361 -1.3066 5.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3863 -148.3906 -170.6941 -7.4097 20.9462 0.2198

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