GENERAL INFO

Title: Mevinphos_E_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388192
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

JOB |

Energies

Energy Value Units
SCF Done: -1067.61919028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7545 -0.3032 -5.1532 5.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4796 -80.1084 -97.1057 11.2181 -14.5304 7.0949

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Energies

Energy Value Units
SCF Done: -1067.61919028 Eh
Zero-point correction 0.207871 Eh
Thermal correction to Energy 0.225523 Eh
Thermal correction to Enthalpy 0.226467 Eh
Thermal correction to Gibbs Free Energy 0.158676 Eh
Sum of electronic and zero-point Energies -1067.411319 Eh
Sum of electronic and thermal Energies -1067.393668 Eh
Sum of electronic and thermal Enthalpies -1067.392724 Eh
Sum of electronic and thermal Free Energies -1067.460515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7545 -0.3032 -5.1532 5.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4796 -80.1083 -97.1057 11.2181 -14.5304 7.0949

JOB |

Energies

Energy Value Units
SCF Done: -1067.61919028 Eh

Energy Value Units
HF -1067.6191903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7545 -0.3032 -5.1532 5.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4796 -80.1084 -97.1057 11.2181 -14.5304 7.0949

JOB |

Energies

Energy Value Units
SCF Done: -1067.61919028 Eh

Energy Value Units
HF -1067.6191903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7545 -0.3032 -5.1532 5.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4796 -80.1084 -97.1057 11.2181 -14.5304 7.0949

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1067.71077069 Eh

Energy Value Units
HF -1067.7107707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8698 -0.2539 -5.0534 5.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5968 -79.8429 -96.2912 11.4977 -14.1614 7.0346

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