GENERAL INFO

Title: Mevinphos_Z_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388174
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: -1067.61926505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4410 -1.6492 1.8462 5.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2594 -74.9066 -82.8912 7.2390 -0.8916 -2.8521

JOB |

Energies

Energy Value Units
SCF Done: -1067.61926505 Eh
Zero-point correction 0.208221 Eh
Thermal correction to Energy 0.225575 Eh
Thermal correction to Enthalpy 0.226519 Eh
Thermal correction to Gibbs Free Energy 0.161136 Eh
Sum of electronic and zero-point Energies -1067.411044 Eh
Sum of electronic and thermal Energies -1067.393691 Eh
Sum of electronic and thermal Enthalpies -1067.392746 Eh
Sum of electronic and thermal Free Energies -1067.458129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4410 -1.6492 1.8462 5.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2594 -74.9066 -82.8912 7.2390 -0.8916 -2.8521

JOB |

Energies

Energy Value Units
SCF Done: -1067.61926505 Eh

Energy Value Units
HF -1067.6192651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4410 -1.6492 1.8462 5.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2594 -74.9066 -82.8912 7.2390 -0.8916 -2.8521

JOB |

Energies

Energy Value Units
SCF Done: -1067.61926505 Eh

Energy Value Units
HF -1067.6192651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4410 -1.6492 1.8462 5.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2594 -74.9066 -82.8912 7.2390 -0.8916 -2.8521

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1067.71098155 Eh

Energy Value Units
HF -1067.7109816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4042 -1.5649 1.7030 4.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5193 -74.9357 -82.4043 7.4989 -0.3573 -2.8205

Report data Creative Commons License
This HTML file Creative Commons License