GENERAL INFO

Title: Mevinphos_Z_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388177
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: -1067.61998978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7380 -1.7017 -4.4937 5.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0949 -75.4593 -95.0413 2.4323 13.8536 2.7209

JOB |

Energies

Energy Value Units
SCF Done: -1067.61998978 Eh
Zero-point correction 0.208351 Eh
Thermal correction to Energy 0.225646 Eh
Thermal correction to Enthalpy 0.226590 Eh
Thermal correction to Gibbs Free Energy 0.161495 Eh
Sum of electronic and zero-point Energies -1067.411638 Eh
Sum of electronic and thermal Energies -1067.394344 Eh
Sum of electronic and thermal Enthalpies -1067.393400 Eh
Sum of electronic and thermal Free Energies -1067.458495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7380 -1.7017 -4.4937 5.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0949 -75.4593 -95.0413 2.4323 13.8536 2.7209

JOB |

Energies

Energy Value Units
SCF Done: -1067.61998978 Eh

Energy Value Units
HF -1067.6199898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7380 -1.7017 -4.4937 5.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0949 -75.4593 -95.0413 2.4323 13.8536 2.7209

JOB |

Energies

Energy Value Units
SCF Done: -1067.61998978 Eh

Energy Value Units
HF -1067.6199898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7380 -1.7017 -4.4937 5.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0949 -75.4593 -95.0413 2.4323 13.8536 2.7209

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1067.71176535 Eh

Energy Value Units
HF -1067.7117653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5629 -1.7592 -4.5009 5.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1086 -75.3385 -94.5407 2.0230 13.7677 2.4927

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