GENERAL INFO

Title: 000152955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -647.110137467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4068 -0.8019 0.4966 1.6937

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5077 -67.3634 -65.3271 10.7120 -5.6859 -4.0427

JOB |

Energies

Energy Value Units
SCF Done: -647.110131486 Eh
Zero-point correction 0.160494 Eh
Thermal correction to Energy 0.172861 Eh
Thermal correction to Enthalpy 0.173805 Eh
Thermal correction to Gibbs Free Energy 0.121550 Eh
Sum of electronic and zero-point Energies -646.949637 Eh
Sum of electronic and thermal Energies -646.937271 Eh
Sum of electronic and thermal Enthalpies -646.936326 Eh
Sum of electronic and thermal Free Energies -646.988581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3991 0.9473 -0.1205 1.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8785 -63.6285 -68.8553 -12.0572 0.5970 -3.5026

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