GENERAL INFO

Title: 000061987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -723.253744453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9735 -0.5587 -2.6620 2.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8263 -72.3297 -74.6997 4.6084 6.3716 -5.2404

JOB |

Energies

Energy Value Units
SCF Done: -723.253741614 Eh
Zero-point correction 0.168999 Eh
Thermal correction to Energy 0.183384 Eh
Thermal correction to Enthalpy 0.184328 Eh
Thermal correction to Gibbs Free Energy 0.126963 Eh
Sum of electronic and zero-point Energies -723.084742 Eh
Sum of electronic and thermal Energies -723.070358 Eh
Sum of electronic and thermal Enthalpies -723.069414 Eh
Sum of electronic and thermal Free Energies -723.126779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7200 0.7948 -2.6825 2.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3670 -73.6744 -74.8945 4.5375 -5.5689 6.1107

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