GENERAL INFO

Title: Ethion_CONF209_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388467
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: -2933.13247181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7512 4.3210 1.9281 5.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0192 -147.5976 -174.7121 8.8192 20.3888 -3.8284

JOB |

Energies

Energy Value Units
SCF Done: -2933.13247181 Eh
Zero-point correction 0.322324 Eh
Thermal correction to Energy 0.349093 Eh
Thermal correction to Enthalpy 0.350037 Eh
Thermal correction to Gibbs Free Energy 0.261688 Eh
Sum of electronic and zero-point Energies -2932.810147 Eh
Sum of electronic and thermal Energies -2932.783379 Eh
Sum of electronic and thermal Enthalpies -2932.782435 Eh
Sum of electronic and thermal Free Energies -2932.870784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7512 4.3210 1.9281 5.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0192 -147.5976 -174.7121 8.8192 20.3888 -3.8284

JOB |

Energies

Energy Value Units
SCF Done: -2933.13247181 Eh

Energy Value Units
HF -2933.1324718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7512 4.3210 1.9281 5.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0192 -147.5976 -174.7121 8.8192 20.3888 -3.8284

JOB |

Energies

Energy Value Units
SCF Done: -2933.13247181 Eh

Energy Value Units
HF -2933.1324718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7512 4.3210 1.9281 5.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0192 -147.5976 -174.7121 8.8192 20.3888 -3.8284

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2933.25641267 Eh

Energy Value Units
HF -2933.2564127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7157 4.4795 1.5908 5.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0055 -147.0631 -173.0805 9.0116 20.4020 -3.8302

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