GENERAL INFO

Title: 000069131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42658
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: -758.954598545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0001 0.0044 0.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9736 -86.9259 -80.5399 16.0194 0.2581 0.7607

JOB |

Energies

Energy Value Units
SCF Done: -758.954601926 Eh
Zero-point correction 0.134088 Eh
Thermal correction to Energy 0.145836 Eh
Thermal correction to Enthalpy 0.146780 Eh
Thermal correction to Gibbs Free Energy 0.096191 Eh
Sum of electronic and zero-point Energies -758.820514 Eh
Sum of electronic and thermal Energies -758.808766 Eh
Sum of electronic and thermal Enthalpies -758.807822 Eh
Sum of electronic and thermal Free Energies -758.858411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0044 0.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7247 -87.1839 -80.5305 15.8488 0.0029 0.0005

Report data Creative Commons License
This HTML file Creative Commons License