GENERAL INFO

Title: 000016276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -608.846322399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.4550 0.0001 2.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5129 -62.6684 -71.6147 -0.0005 4.8863 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -608.846319119 Eh
Zero-point correction 0.141278 Eh
Thermal correction to Energy 0.151849 Eh
Thermal correction to Enthalpy 0.152793 Eh
Thermal correction to Gibbs Free Energy 0.102826 Eh
Sum of electronic and zero-point Energies -608.705041 Eh
Sum of electronic and thermal Energies -608.694470 Eh
Sum of electronic and thermal Enthalpies -608.693526 Eh
Sum of electronic and thermal Free Energies -608.743493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0010 2.4550 2.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4749 -71.6527 -63.1965 4.7914 -0.0008 0.0017

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