GENERAL INFO

Title: Ethoprophos_CONF909_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388451
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H19O2PS2
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: -1604.82336156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3202 0.4537 0.3193 0.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3001 -92.1372 -113.6449 0.5363 1.9173 1.7885

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Energies

Energy Value Units
SCF Done: -1604.82336156 Eh
Zero-point correction 0.268371 Eh
Thermal correction to Energy 0.286955 Eh
Thermal correction to Enthalpy 0.287899 Eh
Thermal correction to Gibbs Free Energy 0.219057 Eh
Sum of electronic and zero-point Energies -1604.554991 Eh
Sum of electronic and thermal Energies -1604.536407 Eh
Sum of electronic and thermal Enthalpies -1604.535462 Eh
Sum of electronic and thermal Free Energies -1604.604305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3202 0.4537 0.3193 0.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3001 -92.1372 -113.6449 0.5363 1.9173 1.7885

JOB |

Energies

Energy Value Units
SCF Done: -1604.82336156 Eh

Energy Value Units
HF -1604.8233616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3202 0.4537 0.3193 0.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3001 -92.1372 -113.6449 0.5363 1.9173 1.7885

JOB |

Energies

Energy Value Units
SCF Done: -1604.82336156 Eh

Energy Value Units
HF -1604.8233616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3202 0.4537 0.3193 0.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3001 -92.1372 -113.6449 0.5363 1.9173 1.7885

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1604.89516501 Eh

Energy Value Units
HF -1604.895165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3646 0.4944 0.1923 0.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8849 -91.8559 -112.5414 0.5839 1.7155 1.5292

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