GENERAL INFO

Title: 000106597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84406
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: -725.160879960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6060 0.2752 0.0002 1.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6213 -97.4947 -79.8145 1.4691 0.0001 -0.0377

JOB |

Energies

Energy Value Units
SCF Done: -725.160878703 Eh
Zero-point correction 0.186007 Eh
Thermal correction to Energy 0.199241 Eh
Thermal correction to Enthalpy 0.200185 Eh
Thermal correction to Gibbs Free Energy 0.143047 Eh
Sum of electronic and zero-point Energies -724.974872 Eh
Sum of electronic and thermal Energies -724.961638 Eh
Sum of electronic and thermal Enthalpies -724.960694 Eh
Sum of electronic and thermal Free Energies -725.017832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6049 -0.2818 -0.0002 1.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2417 -97.4784 -79.8144 1.6410 0.0015 0.0024

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