GENERAL INFO

Title: 000074162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 O 4 P 1
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: -879.042427525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4068 1.3956 -0.4911 1.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6794 -73.9524 -78.3512 -0.5105 1.7279 -7.8338

JOB |

Energies

Energy Value Units
SCF Done: -879.042372260 Eh
Zero-point correction 0.210690 Eh
Thermal correction to Energy 0.226217 Eh
Thermal correction to Enthalpy 0.227161 Eh
Thermal correction to Gibbs Free Energy 0.166282 Eh
Sum of electronic and zero-point Energies -878.831682 Eh
Sum of electronic and thermal Energies -878.816155 Eh
Sum of electronic and thermal Enthalpies -878.815211 Eh
Sum of electronic and thermal Free Energies -878.876090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4471 -1.4669 0.0459 1.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7151 -69.3104 -82.6723 1.4358 -0.5604 -4.9612

Report data Creative Commons License
This HTML file Creative Commons License