GENERAL INFO

Title: 000099776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63235
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: -725.177967939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0500 4.8313 2.6605 5.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0477 -91.9243 -88.0958 -7.5436 -1.6992 -7.1271

JOB |

Energies

Energy Value Units
SCF Done: -725.177945928 Eh
Zero-point correction 0.188384 Eh
Thermal correction to Energy 0.201323 Eh
Thermal correction to Enthalpy 0.202267 Eh
Thermal correction to Gibbs Free Energy 0.146057 Eh
Sum of electronic and zero-point Energies -724.989562 Eh
Sum of electronic and thermal Energies -724.976623 Eh
Sum of electronic and thermal Enthalpies -724.975679 Eh
Sum of electronic and thermal Free Energies -725.031889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1932 -4.4458 -3.2585 5.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4479 -91.1030 -90.0185 5.8571 1.6463 -7.7586

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