GENERAL INFO

Title: 000001741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 7
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: -757.933332767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0101 2.0518 0.8493 2.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2814 -65.1187 -77.7542 3.4863 3.3829 4.4695

JOB |

Energies

Energy Value Units
SCF Done: -757.933343028 Eh
Zero-point correction 0.123375 Eh
Thermal correction to Energy 0.136738 Eh
Thermal correction to Enthalpy 0.137683 Eh
Thermal correction to Gibbs Free Energy 0.081960 Eh
Sum of electronic and zero-point Energies -757.809968 Eh
Sum of electronic and thermal Energies -757.796605 Eh
Sum of electronic and thermal Enthalpies -757.795660 Eh
Sum of electronic and thermal Free Energies -757.851383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9835 -2.1626 -0.5551 2.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1256 -64.3850 -78.6094 -3.8955 -2.9055 2.7106

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