GENERAL INFO

Title: 000012674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10675
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: -610.028227025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3172 2.9658 -1.4930 3.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1485 -65.8067 -69.1469 -5.4449 -5.6424 -0.3246

JOB |

Energies

Energy Value Units
SCF Done: -610.028227767 Eh
Zero-point correction 0.160244 Eh
Thermal correction to Energy 0.173443 Eh
Thermal correction to Enthalpy 0.174387 Eh
Thermal correction to Gibbs Free Energy 0.118520 Eh
Sum of electronic and zero-point Energies -609.867984 Eh
Sum of electronic and thermal Energies -609.854785 Eh
Sum of electronic and thermal Enthalpies -609.853841 Eh
Sum of electronic and thermal Free Energies -609.909708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2932 -2.7294 -1.9076 3.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9656 -66.1169 -69.0488 -6.0936 4.4353 0.8954

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