GENERAL INFO

Title: 000109620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85159
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: -724.172342504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1748 -2.7816 -0.0444 3.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2067 -79.6288 -86.6524 0.2940 -1.3003 1.0515

JOB |

Energies

Energy Value Units
SCF Done: -724.172338254 Eh
Zero-point correction 0.177743 Eh
Thermal correction to Energy 0.192002 Eh
Thermal correction to Enthalpy 0.192947 Eh
Thermal correction to Gibbs Free Energy 0.135134 Eh
Sum of electronic and zero-point Energies -723.994596 Eh
Sum of electronic and thermal Energies -723.980336 Eh
Sum of electronic and thermal Enthalpies -723.979392 Eh
Sum of electronic and thermal Free Energies -724.037204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4419 2.6196 0.4204 3.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9532 -79.8360 -86.8765 2.3573 1.3803 0.0123

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