GENERAL INFO

Title: Ethion_CONF91_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388465
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: -2933.13092831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9105 3.5707 2.5685 4.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0467 -147.0636 -173.0094 -4.2335 -22.0182 4.5052

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Energies

Energy Value Units
SCF Done: -2933.13092831 Eh
Zero-point correction 0.322620 Eh
Thermal correction to Energy 0.349162 Eh
Thermal correction to Enthalpy 0.350106 Eh
Thermal correction to Gibbs Free Energy 0.262797 Eh
Sum of electronic and zero-point Energies -2932.808308 Eh
Sum of electronic and thermal Energies -2932.781766 Eh
Sum of electronic and thermal Enthalpies -2932.780822 Eh
Sum of electronic and thermal Free Energies -2932.868131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9105 3.5707 2.5685 4.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0467 -147.0636 -173.0094 -4.2335 -22.0182 4.5052

JOB |

Energies

Energy Value Units
SCF Done: -2933.13092831 Eh

Energy Value Units
HF -2933.1309283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9105 3.5707 2.5685 4.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0467 -147.0636 -173.0094 -4.2335 -22.0182 4.5052

JOB |

Energies

Energy Value Units
SCF Done: -2933.13092831 Eh

Energy Value Units
HF -2933.1309283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9105 3.5707 2.5685 4.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0467 -147.0636 -173.0094 -4.2335 -22.0182 4.5052

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2933.25479216 Eh

Energy Value Units
HF -2933.2547922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9264 3.8144 2.2962 4.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1248 -146.4050 -171.3995 -4.3741 -22.0619 4.2740

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