GENERAL INFO

Title: 000001245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1003
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: -724.177490964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1186 -2.0725 -4.3304 4.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8923 -73.9834 -81.6187 -3.8866 0.8306 5.7916

JOB |

Energies

Energy Value Units
SCF Done: -724.177470160 Eh
Zero-point correction 0.177935 Eh
Thermal correction to Energy 0.192017 Eh
Thermal correction to Enthalpy 0.192961 Eh
Thermal correction to Gibbs Free Energy 0.135950 Eh
Sum of electronic and zero-point Energies -723.999536 Eh
Sum of electronic and thermal Energies -723.985453 Eh
Sum of electronic and thermal Enthalpies -723.984509 Eh
Sum of electronic and thermal Free Energies -724.041520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4700 4.3598 2.2520 4.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3037 -72.3926 -85.2595 2.5384 -2.6321 -1.4710

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