GENERAL INFO

Title: 000172142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 8 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: -1289.22065094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7084 1.5824 -3.5394 5.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9233 -65.5035 -84.6194 -9.7356 -3.2954 -4.4960

JOB |

Energies

Energy Value Units
SCF Done: -1289.22061418 Eh
Zero-point correction 0.122582 Eh
Thermal correction to Energy 0.137714 Eh
Thermal correction to Enthalpy 0.138658 Eh
Thermal correction to Gibbs Free Energy 0.079532 Eh
Sum of electronic and zero-point Energies -1289.098032 Eh
Sum of electronic and thermal Energies -1289.082900 Eh
Sum of electronic and thermal Enthalpies -1289.081956 Eh
Sum of electronic and thermal Free Energies -1289.141082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8046 3.5238 -2.9160 5.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7917 -71.9932 -86.3631 -13.2305 -5.6943 -1.5350

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