GENERAL INFO

Title: Parathion_CONF61_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388088
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H14NO5PS
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: -1560.22637182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4290 -0.8902 -2.1970 8.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0515 -99.8391 -129.6103 3.1289 0.8958 -3.1041

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Energies

Energy Value Units
SCF Done: -1560.22637182 Eh
Zero-point correction 0.241596 Eh
Thermal correction to Energy 0.260988 Eh
Thermal correction to Enthalpy 0.261932 Eh
Thermal correction to Gibbs Free Energy 0.187265 Eh
Sum of electronic and zero-point Energies -1559.984775 Eh
Sum of electronic and thermal Energies -1559.965384 Eh
Sum of electronic and thermal Enthalpies -1559.964440 Eh
Sum of electronic and thermal Free Energies -1560.039107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4290 -0.8902 -2.1970 8.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0515 -99.8391 -129.6103 3.1289 0.8958 -3.1041

JOB |

Energies

Energy Value Units
SCF Done: -1560.22637182 Eh

Energy Value Units
HF -1560.2263718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4290 -0.8902 -2.1970 8.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0515 -99.8391 -129.6103 3.1289 0.8958 -3.1041

JOB |

Energies

Energy Value Units
SCF Done: -1560.22637182 Eh

Energy Value Units
HF -1560.2263718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4290 -0.8902 -2.1970 8.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0515 -99.8391 -129.6103 3.1289 0.8958 -3.1041

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1560.32193644 Eh

Energy Value Units
HF -1560.3219364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3818 -0.9073 -2.4375 8.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6898 -99.6845 -128.7104 2.9912 0.3603 -3.0490

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