GENERAL INFO

Title: 000003305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2019
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: -1289.23632828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9085 -0.1881 1.2539 2.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0246 -82.2294 -76.4454 -5.8722 -11.9006 4.7766

JOB |

Energies

Energy Value Units
SCF Done: -1289.23643653 Eh
Zero-point correction 0.121442 Eh
Thermal correction to Energy 0.135986 Eh
Thermal correction to Enthalpy 0.136930 Eh
Thermal correction to Gibbs Free Energy 0.081470 Eh
Sum of electronic and zero-point Energies -1289.114994 Eh
Sum of electronic and thermal Energies -1289.100451 Eh
Sum of electronic and thermal Enthalpies -1289.099507 Eh
Sum of electronic and thermal Free Energies -1289.154966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9057 -0.1350 -1.2645 2.2910

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7045 -80.8502 -78.5918 8.7044 10.9053 4.9655

Report data Creative Commons License
This HTML file Creative Commons License