GENERAL INFO

Title: 000227756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O5
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: -610.016112555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0981 1.2174 0.7646 2.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1699 -73.5339 -61.8068 -0.3064 -2.8924 -4.7385

JOB |

Energies

Energy Value Units
SCF Done: -610.016142348 Eh
Zero-point correction 0.161535 Eh
Thermal correction to Energy 0.173315 Eh
Thermal correction to Enthalpy 0.174259 Eh
Thermal correction to Gibbs Free Energy 0.124444 Eh
Sum of electronic and zero-point Energies -609.854608 Eh
Sum of electronic and thermal Energies -609.842827 Eh
Sum of electronic and thermal Enthalpies -609.841883 Eh
Sum of electronic and thermal Free Energies -609.891698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1425 1.0761 0.8487 2.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1986 -72.9308 -62.4237 -0.0746 -2.5824 -5.5563

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