GENERAL INFO

Title: 000223941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131385
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: -610.029167947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2499 0.1239 1.0407 1.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1719 -61.3595 -69.5348 -1.8869 1.2297 1.7052

JOB |

Energies

Energy Value Units
SCF Done: -610.029160770 Eh
Zero-point correction 0.160317 Eh
Thermal correction to Energy 0.173470 Eh
Thermal correction to Enthalpy 0.174414 Eh
Thermal correction to Gibbs Free Energy 0.119242 Eh
Sum of electronic and zero-point Energies -609.868844 Eh
Sum of electronic and thermal Energies -609.855691 Eh
Sum of electronic and thermal Enthalpies -609.854747 Eh
Sum of electronic and thermal Free Energies -609.909919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2342 0.1243 -1.0593 1.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2264 -61.3579 -69.4782 2.0602 0.8671 -1.8316

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