GENERAL INFO

Title: 000121983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 8 O 9 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: -1439.53038747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0238 1.3660 -0.1889 5.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3031 -98.3453 -79.7182 0.9081 9.8679 6.2873

JOB |

Energies

Energy Value Units
SCF Done: -1439.53038792 Eh
Zero-point correction 0.128937 Eh
Thermal correction to Energy 0.144911 Eh
Thermal correction to Enthalpy 0.145856 Eh
Thermal correction to Gibbs Free Energy 0.086294 Eh
Sum of electronic and zero-point Energies -1439.401451 Eh
Sum of electronic and thermal Energies -1439.385477 Eh
Sum of electronic and thermal Enthalpies -1439.384532 Eh
Sum of electronic and thermal Free Energies -1439.444094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0137 1.3904 -0.2494 5.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8547 -99.2827 -79.3534 0.6664 9.8604 3.7527

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