GENERAL INFO

Title: 000152463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 5
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: -724.205238604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8056 -3.0648 -3.9314 5.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0471 -82.7888 -78.6405 0.7526 1.4634 3.9834

JOB |

Energies

Energy Value Units
SCF Done: -724.205246750 Eh
Zero-point correction 0.177882 Eh
Thermal correction to Energy 0.191669 Eh
Thermal correction to Enthalpy 0.192613 Eh
Thermal correction to Gibbs Free Energy 0.137771 Eh
Sum of electronic and zero-point Energies -724.027365 Eh
Sum of electronic and thermal Energies -724.013578 Eh
Sum of electronic and thermal Enthalpies -724.012634 Eh
Sum of electronic and thermal Free Energies -724.067475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1094 -5.1803 0.2107 5.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4364 -76.3416 -85.1738 2.9371 0.5129 1.0186

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