GENERAL INFO

Title: 000106920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86285
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: -724.169730562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1425 3.7359 0.7844 5.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9716 -80.0412 -83.5458 -3.4185 -4.5541 1.3454

JOB |

Energies

Energy Value Units
SCF Done: -724.169717517 Eh
Zero-point correction 0.176958 Eh
Thermal correction to Energy 0.191309 Eh
Thermal correction to Enthalpy 0.192253 Eh
Thermal correction to Gibbs Free Energy 0.134818 Eh
Sum of electronic and zero-point Energies -723.992760 Eh
Sum of electronic and thermal Energies -723.978409 Eh
Sum of electronic and thermal Enthalpies -723.977465 Eh
Sum of electronic and thermal Free Energies -724.034900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5599 3.2382 -0.6764 5.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1857 -79.4317 -83.9794 3.8998 -3.6607 -1.4907

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