GENERAL INFO

Title: 000015357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12499
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: -609.946469920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0090 1.6204 0.0011 1.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5358 -74.8492 -62.0873 -2.8230 -0.0004 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -609.946471043 Eh
Zero-point correction 0.158603 Eh
Thermal correction to Energy 0.171080 Eh
Thermal correction to Enthalpy 0.172024 Eh
Thermal correction to Gibbs Free Energy 0.118307 Eh
Sum of electronic and zero-point Energies -609.787868 Eh
Sum of electronic and thermal Energies -609.775391 Eh
Sum of electronic and thermal Enthalpies -609.774447 Eh
Sum of electronic and thermal Free Energies -609.828164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0150 1.6204 0.0008 1.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5161 -74.7443 -62.0873 -2.6284 -0.0002 -0.0004

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