GENERAL INFO

Title: 000000345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -722.059563319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5152 -0.2832 1.1636 1.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3658 -71.3072 -82.4561 -5.3075 -1.7484 6.9046

JOB |

Energies

Energy Value Units
SCF Done: -722.059571728 Eh
Zero-point correction 0.147485 Eh
Thermal correction to Energy 0.160375 Eh
Thermal correction to Enthalpy 0.161320 Eh
Thermal correction to Gibbs Free Energy 0.106082 Eh
Sum of electronic and zero-point Energies -721.912087 Eh
Sum of electronic and thermal Energies -721.899196 Eh
Sum of electronic and thermal Enthalpies -721.898252 Eh
Sum of electronic and thermal Free Energies -721.953490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4654 -0.4773 -1.1204 1.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8453 -75.9492 -79.4506 3.4909 -1.8703 -7.9100

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