GENERAL INFO

Title: Phorate_CONF424_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388062
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: -1963.70468719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6891 -2.3159 -1.1904 4.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2101 -98.3820 -119.2891 -8.9634 -13.6849 3.5822

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Energies

Energy Value Units
SCF Done: -1963.70468719 Eh
Zero-point correction 0.242202 Eh
Thermal correction to Energy 0.260684 Eh
Thermal correction to Enthalpy 0.261628 Eh
Thermal correction to Gibbs Free Energy 0.192903 Eh
Sum of electronic and zero-point Energies -1963.462485 Eh
Sum of electronic and thermal Energies -1963.444004 Eh
Sum of electronic and thermal Enthalpies -1963.443059 Eh
Sum of electronic and thermal Free Energies -1963.511784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6891 -2.3159 -1.1904 4.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2101 -98.3820 -119.2891 -8.9634 -13.6849 3.5822

JOB |

Energies

Energy Value Units
SCF Done: -1963.70468719 Eh

Energy Value Units
HF -1963.7046872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6891 -2.3159 -1.1904 4.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2101 -98.3820 -119.2891 -8.9634 -13.6849 3.5822

JOB |

Energies

Energy Value Units
SCF Done: -1963.70468719 Eh

Energy Value Units
HF -1963.7046872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6891 -2.3159 -1.1904 4.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2101 -98.3820 -119.2891 -8.9634 -13.6849 3.5822

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1963.77982442 Eh

Energy Value Units
HF -1963.7798244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7158 -2.2639 -1.3353 4.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0245 -98.2841 -117.9697 -8.6509 -13.6769 3.2386

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