GENERAL INFO

Title: Terbufos_CONF398_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387816
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H21O2PS3
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: -2042.36305786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7454 -2.7713 -1.3464 5.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4920 -111.2538 -132.9467 -7.9086 -13.0703 3.4068

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Energies

Energy Value Units
SCF Done: -2042.36305786 Eh
Zero-point correction 0.297783 Eh
Thermal correction to Energy 0.318892 Eh
Thermal correction to Enthalpy 0.319836 Eh
Thermal correction to Gibbs Free Energy 0.245545 Eh
Sum of electronic and zero-point Energies -2042.065275 Eh
Sum of electronic and thermal Energies -2042.044166 Eh
Sum of electronic and thermal Enthalpies -2042.043222 Eh
Sum of electronic and thermal Free Energies -2042.117513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7454 -2.7713 -1.3464 5.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4920 -111.2538 -132.9467 -7.9086 -13.0703 3.4068

JOB |

Energies

Energy Value Units
SCF Done: -2042.36305786 Eh

Energy Value Units
HF -2042.3630579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7454 -2.7713 -1.3464 5.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4920 -111.2538 -132.9467 -7.9086 -13.0703 3.4068

JOB |

Energies

Energy Value Units
SCF Done: -2042.36305786 Eh

Energy Value Units
HF -2042.3630579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7454 -2.7713 -1.3464 5.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4920 -111.2538 -132.9467 -7.9086 -13.0703 3.4068

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2042.44236571 Eh

Energy Value Units
HF -2042.4423657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7642 -2.7020 -1.5036 5.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4356 -111.1957 -131.6384 -7.6497 -13.1073 3.0932

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