GENERAL INFO

Title: 000000341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 O 9
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: -1215.08533610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8421 -0.7810 -2.5419 3.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0590 -121.2010 -124.8786 13.5342 -7.0328 7.0832

JOB |

Energies

Energy Value Units
SCF Done: -1215.08533230 Eh
Zero-point correction 0.222845 Eh
Thermal correction to Energy 0.244106 Eh
Thermal correction to Enthalpy 0.245050 Eh
Thermal correction to Gibbs Free Energy 0.171848 Eh
Sum of electronic and zero-point Energies -1214.862487 Eh
Sum of electronic and thermal Energies -1214.841227 Eh
Sum of electronic and thermal Enthalpies -1214.840283 Eh
Sum of electronic and thermal Free Energies -1214.913485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9197 2.3788 -1.0577 3.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9265 -115.9271 -130.2343 3.9036 14.3609 3.1454

Report data Creative Commons License
This HTML file Creative Commons License