GENERAL INFO

Title: 000088955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56124
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: -610.047720653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1521 -1.6070 -1.7542 2.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0092 -64.6837 -73.0458 -1.8553 -16.2094 -1.7267

JOB |

Energies

Energy Value Units
SCF Done: -610.047719847 Eh
Zero-point correction 0.162255 Eh
Thermal correction to Energy 0.174314 Eh
Thermal correction to Enthalpy 0.175258 Eh
Thermal correction to Gibbs Free Energy 0.121868 Eh
Sum of electronic and zero-point Energies -609.885465 Eh
Sum of electronic and thermal Energies -609.873406 Eh
Sum of electronic and thermal Enthalpies -609.872462 Eh
Sum of electronic and thermal Free Energies -609.925852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2603 1.8320 1.4290 2.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4107 -72.5603 -64.0498 -16.2937 -0.6470 -0.0353

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