GENERAL INFO

Title: Phorate_CONF788_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388060
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

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Energies

Energy Value Units
SCF Done: -1963.70625718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6130 1.6524 5.6370 5.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6066 -95.2644 -117.8985 -3.3726 7.8393 -6.2022

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Energies

Energy Value Units
SCF Done: -1963.70625718 Eh
Zero-point correction 0.242327 Eh
Thermal correction to Energy 0.260736 Eh
Thermal correction to Enthalpy 0.261680 Eh
Thermal correction to Gibbs Free Energy 0.193505 Eh
Sum of electronic and zero-point Energies -1963.463930 Eh
Sum of electronic and thermal Energies -1963.445521 Eh
Sum of electronic and thermal Enthalpies -1963.444577 Eh
Sum of electronic and thermal Free Energies -1963.512752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6130 1.6524 5.6370 5.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6066 -95.2644 -117.8985 -3.3727 7.8393 -6.2022

JOB |

Energies

Energy Value Units
SCF Done: -1963.70625718 Eh

Energy Value Units
HF -1963.7062572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6130 1.6524 5.6370 5.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6066 -95.2644 -117.8985 -3.3726 7.8393 -6.2022

JOB |

Energies

Energy Value Units
SCF Done: -1963.70625718 Eh

Energy Value Units
HF -1963.7062572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6130 1.6524 5.6370 5.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6066 -95.2644 -117.8985 -3.3726 7.8393 -6.2022

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1963.78033061 Eh

Energy Value Units
HF -1963.7803306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7678 1.6900 5.5753 5.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9519 -95.0785 -117.0182 -3.4078 7.8577 -5.9937

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