GENERAL INFO

Title: 000265769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25O7P
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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

JOB |

Energies

Energy Value Units
SCF Done: -1529.00494012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0940 -1.0856 0.7707 3.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4471 -135.7592 -157.4514 -13.9631 5.6610 -3.4085

JOB |

Energies

Energy Value Units
SCF Done: -1529.00488842 Eh
Zero-point correction 0.396869 Eh
Thermal correction to Energy 0.425710 Eh
Thermal correction to Enthalpy 0.426654 Eh
Thermal correction to Gibbs Free Energy 0.333113 Eh
Sum of electronic and zero-point Energies -1528.608019 Eh
Sum of electronic and thermal Energies -1528.579179 Eh
Sum of electronic and thermal Enthalpies -1528.578235 Eh
Sum of electronic and thermal Free Energies -1528.671775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0836 1.3093 0.3407 3.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4593 -136.6871 -157.4117 -15.3704 -1.6093 -3.2686

Report data Creative Commons License
This HTML file Creative Commons License