GENERAL INFO

Title: 000151913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99122
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: -610.054411706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6182 -0.6496 -1.9254 2.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3642 -64.1147 -66.9893 1.7064 -0.5748 0.2826

JOB |

Energies

Energy Value Units
SCF Done: -610.054433379 Eh
Zero-point correction 0.161605 Eh
Thermal correction to Energy 0.173904 Eh
Thermal correction to Enthalpy 0.174848 Eh
Thermal correction to Gibbs Free Energy 0.120425 Eh
Sum of electronic and zero-point Energies -609.892829 Eh
Sum of electronic and thermal Energies -609.880529 Eh
Sum of electronic and thermal Enthalpies -609.879585 Eh
Sum of electronic and thermal Free Energies -609.934009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5682 -0.4200 -2.0278 2.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5590 -64.0571 -66.8744 1.9622 -0.6976 0.4598

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