GENERAL INFO

Title: Mevinphos_E_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388189
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H13O6P
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: -1067.61919022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6839 -0.6214 5.3548 6.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2589 -79.5104 -97.3385 -10.7721 -14.3412 -6.1841

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Energies

Energy Value Units
SCF Done: -1067.61919022 Eh
Zero-point correction 0.207953 Eh
Thermal correction to Energy 0.225508 Eh
Thermal correction to Enthalpy 0.226452 Eh
Thermal correction to Gibbs Free Energy 0.159736 Eh
Sum of electronic and zero-point Energies -1067.411238 Eh
Sum of electronic and thermal Energies -1067.393682 Eh
Sum of electronic and thermal Enthalpies -1067.392738 Eh
Sum of electronic and thermal Free Energies -1067.459454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6839 -0.6214 5.3548 6.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2589 -79.5104 -97.3385 -10.7721 -14.3412 -6.1841

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Energies

Energy Value Units
SCF Done: -1067.61919022 Eh

Energy Value Units
HF -1067.6191902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6839 -0.6214 5.3548 6.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2589 -79.5104 -97.3385 -10.7721 -14.3412 -6.1841

JOB |

Energies

Energy Value Units
SCF Done: -1067.61919022 Eh

Energy Value Units
HF -1067.6191902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6839 -0.6214 5.3548 6.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2589 -79.5104 -97.3385 -10.7721 -14.3412 -6.1841

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1067.71075402 Eh

Energy Value Units
HF -1067.710754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7993 -0.5684 5.2677 5.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3617 -79.2426 -96.5428 -11.0748 -13.9740 -6.1587

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