GENERAL INFO

Title: 000027304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 6 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: -1249.96465727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0545 -1.2266 0.0015 2.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2609 -60.8989 -84.8743 9.5382 -7.0740 2.8733

JOB |

Energies

Energy Value Units
SCF Done: -1249.96464629 Eh
Zero-point correction 0.094278 Eh
Thermal correction to Energy 0.107730 Eh
Thermal correction to Enthalpy 0.108674 Eh
Thermal correction to Gibbs Free Energy 0.054401 Eh
Sum of electronic and zero-point Energies -1249.870368 Eh
Sum of electronic and thermal Energies -1249.856916 Eh
Sum of electronic and thermal Enthalpies -1249.855972 Eh
Sum of electronic and thermal Free Energies -1249.910245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1019 1.0276 -0.4999 2.3925

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1994 -62.3828 -83.1563 -7.6544 10.3706 -5.4878

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