GENERAL INFO

Title: 000090439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 5
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: -610.014725976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2036 -0.0249 3.7159 3.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0397 -77.6585 -61.9346 2.8067 0.5512 -6.9566

JOB |

Energies

Energy Value Units
SCF Done: -610.014741853 Eh
Zero-point correction 0.161695 Eh
Thermal correction to Energy 0.173406 Eh
Thermal correction to Enthalpy 0.174350 Eh
Thermal correction to Gibbs Free Energy 0.124381 Eh
Sum of electronic and zero-point Energies -609.853047 Eh
Sum of electronic and thermal Energies -609.841336 Eh
Sum of electronic and thermal Enthalpies -609.840392 Eh
Sum of electronic and thermal Free Energies -609.890361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2245 0.5682 -3.6652 3.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7830 -76.0086 -64.0175 -1.7961 -0.2264 -8.6433

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