GENERAL INFO

Title: 000140679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72514
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: -725.172296538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7256 0.1242 -1.8087 3.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6689 -73.7008 -95.4078 4.5999 4.4081 -4.1327

JOB |

Energies

Energy Value Units
SCF Done: -725.172302267 Eh
Zero-point correction 0.184858 Eh
Thermal correction to Energy 0.198571 Eh
Thermal correction to Enthalpy 0.199515 Eh
Thermal correction to Gibbs Free Energy 0.142368 Eh
Sum of electronic and zero-point Energies -724.987444 Eh
Sum of electronic and thermal Energies -724.973731 Eh
Sum of electronic and thermal Enthalpies -724.972787 Eh
Sum of electronic and thermal Free Energies -725.029934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7212 -0.1059 -1.8165 3.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9540 -73.2965 -95.4449 4.5405 -4.7648 3.2416

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