GENERAL INFO

Title: 000077701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55645
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: -610.034991338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8080 -1.9964 1.3076 2.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0600 -67.6173 -64.1239 11.3637 -2.8476 -3.9791

JOB |

Energies

Energy Value Units
SCF Done: -610.034992368 Eh
Zero-point correction 0.160491 Eh
Thermal correction to Energy 0.173520 Eh
Thermal correction to Enthalpy 0.174464 Eh
Thermal correction to Gibbs Free Energy 0.118103 Eh
Sum of electronic and zero-point Energies -609.874502 Eh
Sum of electronic and thermal Energies -609.861472 Eh
Sum of electronic and thermal Enthalpies -609.860528 Eh
Sum of electronic and thermal Free Energies -609.916889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5342 0.9815 -2.3765 2.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5600 -65.0618 -68.4097 0.5409 -10.2183 -4.6939

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