GENERAL INFO

Title: Phorate_CONF793_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388059
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H17O2PS3
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: -1963.70596901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9015 5.5268 3.8882 7.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7833 -109.7301 -112.1973 2.5160 -14.2735 -7.6054

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Energies

Energy Value Units
SCF Done: -1963.70596901 Eh
Zero-point correction 0.242282 Eh
Thermal correction to Energy 0.260754 Eh
Thermal correction to Enthalpy 0.261698 Eh
Thermal correction to Gibbs Free Energy 0.192867 Eh
Sum of electronic and zero-point Energies -1963.463688 Eh
Sum of electronic and thermal Energies -1963.445215 Eh
Sum of electronic and thermal Enthalpies -1963.444271 Eh
Sum of electronic and thermal Free Energies -1963.513102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9015 5.5268 3.8882 7.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7834 -109.7301 -112.1973 2.5160 -14.2736 -7.6054

JOB |

Energies

Energy Value Units
SCF Done: -1963.70596901 Eh

Energy Value Units
HF -1963.705969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9015 5.5268 3.8882 7.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7833 -109.7301 -112.1973 2.5160 -14.2735 -7.6054

JOB |

Energies

Energy Value Units
SCF Done: -1963.70596901 Eh

Energy Value Units
HF -1963.705969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9015 5.5268 3.8882 7.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7833 -109.7301 -112.1973 2.5160 -14.2735 -7.6054

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1963.78076661 Eh

Energy Value Units
HF -1963.7807666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9746 5.3379 3.9671 6.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1744 -108.8774 -111.6022 2.5589 -14.2878 -7.4420

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