GENERAL INFO

Title: 000009560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 O 6 P 1
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: -1066.15320920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4577 -2.6664 0.7130 3.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4454 -99.7849 -79.6535 11.7206 -3.1232 0.3140

JOB |

Energies

Energy Value Units
SCF Done: -1066.15319753 Eh
Zero-point correction 0.201451 Eh
Thermal correction to Energy 0.220010 Eh
Thermal correction to Enthalpy 0.220954 Eh
Thermal correction to Gibbs Free Energy 0.151778 Eh
Sum of electronic and zero-point Energies -1065.951747 Eh
Sum of electronic and thermal Energies -1065.933188 Eh
Sum of electronic and thermal Enthalpies -1065.932244 Eh
Sum of electronic and thermal Free Energies -1066.001420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4086 2.5218 -1.2218 3.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7972 -94.9987 -82.4351 11.8630 -5.2039 5.6899

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