GENERAL INFO

Title: 000079603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 6
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: -801.746376665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0846 -0.6068 -1.6669 3.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3709 -72.2102 -97.2300 6.4255 -0.4648 -6.1247

JOB |

Energies

Energy Value Units
SCF Done: -801.746367326 Eh
Zero-point correction 0.224697 Eh
Thermal correction to Energy 0.242697 Eh
Thermal correction to Enthalpy 0.243641 Eh
Thermal correction to Gibbs Free Energy 0.175563 Eh
Sum of electronic and zero-point Energies -801.521670 Eh
Sum of electronic and thermal Energies -801.503670 Eh
Sum of electronic and thermal Enthalpies -801.502726 Eh
Sum of electronic and thermal Free Energies -801.570804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9126 -0.9232 -1.8229 3.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7476 -78.5683 -97.0206 7.1950 0.9416 4.5650

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