GENERAL INFO

Title: 000193419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 8 O 6 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: -1214.09562687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4763 -0.1678 -0.9056 2.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8154 -67.7104 -82.4210 10.7463 -12.3384 1.2035

JOB |

Energies

Energy Value Units
SCF Done: -1214.09567199 Eh
Zero-point correction 0.118659 Eh
Thermal correction to Energy 0.132368 Eh
Thermal correction to Enthalpy 0.133312 Eh
Thermal correction to Gibbs Free Energy 0.078546 Eh
Sum of electronic and zero-point Energies -1213.977013 Eh
Sum of electronic and thermal Energies -1213.963304 Eh
Sum of electronic and thermal Enthalpies -1213.962360 Eh
Sum of electronic and thermal Free Energies -1214.017126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4822 -0.1355 -0.8938 2.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1800 -68.7086 -82.6122 9.2721 -13.3466 0.1663

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