GENERAL INFO

Title: 000299937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O8
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: -1104.22589289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1853 2.9683 2.4531 7.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7756 -106.8283 -118.5512 -14.7123 -8.8418 2.9552

JOB |

Energies

Energy Value Units
SCF Done: -1104.22580816 Eh
Zero-point correction 0.258763 Eh
Thermal correction to Energy 0.278058 Eh
Thermal correction to Enthalpy 0.279002 Eh
Thermal correction to Gibbs Free Energy 0.207136 Eh
Sum of electronic and zero-point Energies -1103.967045 Eh
Sum of electronic and thermal Energies -1103.947750 Eh
Sum of electronic and thermal Enthalpies -1103.946806 Eh
Sum of electronic and thermal Free Energies -1104.018672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9437 3.4461 2.4234 7.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4704 -122.5808 -119.2653 26.0009 3.2838 -8.4287

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