GENERAL INFO

Title: 000006966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 2 O 6
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: -832.643857624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.0019 0.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9399 -101.3871 -84.5196 -0.0003 -0.0009 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -832.643857625 Eh
Zero-point correction 0.100399 Eh
Thermal correction to Energy 0.111992 Eh
Thermal correction to Enthalpy 0.112937 Eh
Thermal correction to Gibbs Free Energy 0.062237 Eh
Sum of electronic and zero-point Energies -832.543459 Eh
Sum of electronic and thermal Energies -832.531865 Eh
Sum of electronic and thermal Enthalpies -832.530921 Eh
Sum of electronic and thermal Free Energies -832.581620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0019 0.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9399 -101.3871 -84.5196 -0.0003 0.0009 0.0007

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