GENERAL INFO

Title: 000000599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -644.728705084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5267 2.9207 0.6701 3.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5684 -66.0839 -67.4895 -2.6948 -6.6541 5.1446

JOB |

Energies

Energy Value Units
SCF Done: -644.728704600 Eh
Zero-point correction 0.113622 Eh
Thermal correction to Energy 0.125349 Eh
Thermal correction to Enthalpy 0.126293 Eh
Thermal correction to Gibbs Free Energy 0.073070 Eh
Sum of electronic and zero-point Energies -644.615083 Eh
Sum of electronic and thermal Energies -644.603356 Eh
Sum of electronic and thermal Enthalpies -644.602411 Eh
Sum of electronic and thermal Free Energies -644.655635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5053 -2.9332 0.6308 3.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8208 -66.1178 -67.4034 -2.8025 6.9564 -5.1799

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