GENERAL INFO

Title: Mevinphos_E_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388190
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: -1067.61984342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5582 -1.1556 -4.8974 5.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9643 -86.3205 -92.4819 -16.3902 -7.5337 -7.5841

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Energies

Energy Value Units
SCF Done: -1067.61984342 Eh
Zero-point correction 0.208312 Eh
Thermal correction to Energy 0.225690 Eh
Thermal correction to Enthalpy 0.226634 Eh
Thermal correction to Gibbs Free Energy 0.161194 Eh
Sum of electronic and zero-point Energies -1067.411531 Eh
Sum of electronic and thermal Energies -1067.394154 Eh
Sum of electronic and thermal Enthalpies -1067.393210 Eh
Sum of electronic and thermal Free Energies -1067.458649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5582 -1.1556 -4.8974 5.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9643 -86.3205 -92.4819 -16.3902 -7.5337 -7.5841

JOB |

Energies

Energy Value Units
SCF Done: -1067.61984342 Eh

Energy Value Units
HF -1067.6198434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5582 -1.1556 -4.8974 5.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9643 -86.3205 -92.4819 -16.3902 -7.5337 -7.5841

JOB |

Energies

Energy Value Units
SCF Done: -1067.61984342 Eh

Energy Value Units
HF -1067.6198434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5582 -1.1556 -4.8974 5.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9643 -86.3205 -92.4819 -16.3902 -7.5337 -7.5841

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1067.71140926 Eh

Energy Value Units
HF -1067.7114093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6905 -0.9405 -4.8845 5.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0722 -85.4998 -92.0641 -16.0888 -7.7756 -7.2943

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