GENERAL INFO

Title: 000151225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -758.951524061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3557 0.5987 -0.0432 1.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2062 -81.0884 -80.4707 8.0199 -0.4077 -0.1930

JOB |

Energies

Energy Value Units
SCF Done: -758.951523466 Eh
Zero-point correction 0.133815 Eh
Thermal correction to Energy 0.145896 Eh
Thermal correction to Enthalpy 0.146841 Eh
Thermal correction to Gibbs Free Energy 0.095387 Eh
Sum of electronic and zero-point Energies -758.817708 Eh
Sum of electronic and thermal Energies -758.805627 Eh
Sum of electronic and thermal Enthalpies -758.804683 Eh
Sum of electronic and thermal Free Energies -758.856136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3524 -0.6077 0.0059 1.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3517 -80.9776 -80.4847 -8.0876 0.0191 -0.0252

Report data Creative Commons License
This HTML file Creative Commons License