GENERAL INFO

Title: 000069257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -683.788215008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5291 3.6516 0.0001 3.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5690 -81.7241 -75.1578 -6.7635 -0.0011 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -683.788215000 Eh
Zero-point correction 0.129365 Eh
Thermal correction to Energy 0.140847 Eh
Thermal correction to Enthalpy 0.141791 Eh
Thermal correction to Gibbs Free Energy 0.091295 Eh
Sum of electronic and zero-point Energies -683.658850 Eh
Sum of electronic and thermal Energies -683.647368 Eh
Sum of electronic and thermal Enthalpies -683.646424 Eh
Sum of electronic and thermal Free Energies -683.696920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5284 3.6519 0.0001 3.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6030 -81.8404 -75.1578 -6.7070 -0.0011 0.0012

Report data Creative Commons License
This HTML file Creative Commons License