GENERAL INFO

Title: 000197489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -1600.85136083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1404 -0.7790 -0.7020 6.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3879 -132.4005 -133.4637 8.9475 -1.1567 -9.8591

JOB |

Energies

Energy Value Units
SCF Done: -1600.85130624 Eh
Zero-point correction 0.302087 Eh
Thermal correction to Energy 0.324803 Eh
Thermal correction to Enthalpy 0.325747 Eh
Thermal correction to Gibbs Free Energy 0.252086 Eh
Sum of electronic and zero-point Energies -1600.549219 Eh
Sum of electronic and thermal Energies -1600.526503 Eh
Sum of electronic and thermal Enthalpies -1600.525559 Eh
Sum of electronic and thermal Free Energies -1600.599220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2767 -2.8324 1.7130 6.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4582 -122.7437 -135.2503 -8.9065 3.1686 7.2789

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