GENERAL INFO

Title: 000170173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -761.021053690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6552 -0.5083 0.7668 6.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6061 -87.0141 -85.2374 -19.7188 -5.0597 0.5405

JOB |

Energies

Energy Value Units
SCF Done: -761.021052695 Eh
Zero-point correction 0.160711 Eh
Thermal correction to Energy 0.174879 Eh
Thermal correction to Enthalpy 0.175823 Eh
Thermal correction to Gibbs Free Energy 0.116579 Eh
Sum of electronic and zero-point Energies -760.860341 Eh
Sum of electronic and thermal Energies -760.846174 Eh
Sum of electronic and thermal Enthalpies -760.845229 Eh
Sum of electronic and thermal Free Energies -760.904474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6323 0.4271 0.9858 6.7187

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2103 -87.1862 -85.5818 -19.9205 4.7253 -0.0658

Report data Creative Commons License
This HTML file Creative Commons License