GENERAL INFO

Title: 000040399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -1026.70203832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9692 -0.5485 0.6149 5.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8243 -116.2129 -112.0393 22.4657 -4.9805 -3.7105

JOB |

Energies

Energy Value Units
SCF Done: -1026.70205553 Eh
Zero-point correction 0.208711 Eh
Thermal correction to Energy 0.227255 Eh
Thermal correction to Enthalpy 0.228199 Eh
Thermal correction to Gibbs Free Energy 0.162472 Eh
Sum of electronic and zero-point Energies -1026.493345 Eh
Sum of electronic and thermal Energies -1026.474800 Eh
Sum of electronic and thermal Enthalpies -1026.473856 Eh
Sum of electronic and thermal Free Energies -1026.539583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0087 -0.2525 -0.4695 5.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2366 -117.4944 -112.1101 -16.5720 -14.3387 -1.2385

Report data Creative Commons License
This HTML file Creative Commons License