GENERAL INFO

Title: 000101567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82587
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: -610.023719303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -1.5136 0.0026 1.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9629 -65.4632 -65.2888 -0.0256 -10.3339 -0.0081

JOB |

Energies

Energy Value Units
SCF Done: -610.023724343 Eh
Zero-point correction 0.158594 Eh
Thermal correction to Energy 0.171899 Eh
Thermal correction to Enthalpy 0.172843 Eh
Thermal correction to Gibbs Free Energy 0.117606 Eh
Sum of electronic and zero-point Energies -609.865131 Eh
Sum of electronic and thermal Energies -609.851825 Eh
Sum of electronic and thermal Enthalpies -609.850881 Eh
Sum of electronic and thermal Free Energies -609.906118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0006 -1.5137 1.5137

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4244 -65.8273 -66.3193 10.5180 0.0036 0.0016

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