GENERAL INFO

Title: 000069461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -723.004885299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8420 3.9606 0.0460 4.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2406 -72.1491 -83.1933 8.7514 0.0291 1.6227

JOB |

Energies

Energy Value Units
SCF Done: -723.004888425 Eh
Zero-point correction 0.156888 Eh
Thermal correction to Energy 0.169824 Eh
Thermal correction to Enthalpy 0.170768 Eh
Thermal correction to Gibbs Free Energy 0.114935 Eh
Sum of electronic and zero-point Energies -722.848000 Eh
Sum of electronic and thermal Energies -722.835064 Eh
Sum of electronic and thermal Enthalpies -722.834120 Eh
Sum of electronic and thermal Free Energies -722.889953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 -4.0492 0.0114 4.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9843 -74.7101 -83.2263 6.2711 0.1121 -0.8062

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