GENERAL INFO

Title: 000000647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 7 P 2
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: -1405.77783150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4837 2.5210 -0.0118 4.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3806 -113.4012 -90.0775 2.8422 -0.5014 -5.8862

JOB |

Energies

Energy Value Units
SCF Done: -1405.77786330 Eh
Zero-point correction 0.182762 Eh
Thermal correction to Energy 0.201332 Eh
Thermal correction to Enthalpy 0.202277 Eh
Thermal correction to Gibbs Free Energy 0.135350 Eh
Sum of electronic and zero-point Energies -1405.595101 Eh
Sum of electronic and thermal Energies -1405.576531 Eh
Sum of electronic and thermal Enthalpies -1405.575587 Eh
Sum of electronic and thermal Free Energies -1405.642514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4538 -2.5114 -0.4970 4.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4198 -106.2380 -96.1823 -3.1949 -1.2593 -11.5411

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