GENERAL INFO

Title: 000022973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -911.112978668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7687 -1.9039 1.4922 8.1365

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2550 -113.1785 -99.6155 -3.4610 -7.0787 1.1740

JOB |

Energies

Energy Value Units
SCF Done: -911.112978506 Eh
Zero-point correction 0.154672 Eh
Thermal correction to Energy 0.169775 Eh
Thermal correction to Enthalpy 0.170720 Eh
Thermal correction to Gibbs Free Energy 0.110740 Eh
Sum of electronic and zero-point Energies -910.958307 Eh
Sum of electronic and thermal Energies -910.943203 Eh
Sum of electronic and thermal Enthalpies -910.942259 Eh
Sum of electronic and thermal Free Energies -911.002239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7666 1.8708 1.5444 8.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4429 -113.1417 -99.8446 -3.5899 7.6768 -0.7455

Report data Creative Commons License
This HTML file Creative Commons License