GENERAL INFO

Title: 000132449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 8 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: -1595.09663166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0384 2.0711 0.7779 2.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1402 -137.6152 -116.5190 10.5933 0.7075 -7.8199

JOB |

Energies

Energy Value Units
SCF Done: -1595.09662728 Eh
Zero-point correction 0.204401 Eh
Thermal correction to Energy 0.224614 Eh
Thermal correction to Enthalpy 0.225558 Eh
Thermal correction to Gibbs Free Energy 0.156441 Eh
Sum of electronic and zero-point Energies -1594.892226 Eh
Sum of electronic and thermal Energies -1594.872013 Eh
Sum of electronic and thermal Enthalpies -1594.871069 Eh
Sum of electronic and thermal Free Energies -1594.940186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1506 1.9885 -0.9581 2.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1881 -137.7936 -118.0259 -7.7746 1.4447 9.4457

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