GENERAL INFO

Title: 000008417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 O 4
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: -725.130292985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4355 -3.2286 -1.0985 6.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7169 -81.4004 -87.9503 13.8427 5.4130 -4.0602

JOB |

Energies

Energy Value Units
SCF Done: -725.130341379 Eh
Zero-point correction 0.186061 Eh
Thermal correction to Energy 0.199809 Eh
Thermal correction to Enthalpy 0.200753 Eh
Thermal correction to Gibbs Free Energy 0.145626 Eh
Sum of electronic and zero-point Energies -724.944280 Eh
Sum of electronic and thermal Energies -724.930533 Eh
Sum of electronic and thermal Enthalpies -724.929589 Eh
Sum of electronic and thermal Free Energies -724.984715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4075 3.3844 -0.6912 6.4166

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2359 -82.5347 -86.9382 14.6841 -3.8024 4.3973

Report data Creative Commons License
This HTML file Creative Commons License