GENERAL INFO

Title: 000227255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143361
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: -610.035851973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2030 -1.1682 2.8753 3.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8005 -65.5463 -68.1509 0.9803 1.4972 -1.4350

JOB |

Energies

Energy Value Units
SCF Done: -610.035821355 Eh
Zero-point correction 0.160166 Eh
Thermal correction to Energy 0.172794 Eh
Thermal correction to Enthalpy 0.173738 Eh
Thermal correction to Gibbs Free Energy 0.119191 Eh
Sum of electronic and zero-point Energies -609.875655 Eh
Sum of electronic and thermal Energies -609.863028 Eh
Sum of electronic and thermal Enthalpies -609.862084 Eh
Sum of electronic and thermal Free Energies -609.916631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5505 -1.8358 2.3031 3.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2888 -68.0863 -65.7292 3.2422 -1.2062 0.3020

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