GENERAL INFO

Title: 000078718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51909
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: -609.998858229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0560 -2.1122 1.0197 2.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6727 -55.7967 -68.8764 5.6596 -7.2255 9.6189

JOB |

Energies

Energy Value Units
SCF Done: -609.998825095 Eh
Zero-point correction 0.159376 Eh
Thermal correction to Energy 0.172933 Eh
Thermal correction to Enthalpy 0.173878 Eh
Thermal correction to Gibbs Free Energy 0.117504 Eh
Sum of electronic and zero-point Energies -609.839450 Eh
Sum of electronic and thermal Energies -609.825892 Eh
Sum of electronic and thermal Enthalpies -609.824947 Eh
Sum of electronic and thermal Free Energies -609.881321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3482 1.8936 -1.3410 2.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4393 -54.9865 -70.8541 -5.2108 7.2553 8.2816

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