GENERAL INFO

Title: 000075152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49285
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: -723.019995298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7656 1.3160 1.2600 1.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8295 -76.2997 -81.3373 7.2286 -8.8230 1.1046

JOB |

Energies

Energy Value Units
SCF Done: -723.019992346 Eh
Zero-point correction 0.157282 Eh
Thermal correction to Energy 0.170177 Eh
Thermal correction to Enthalpy 0.171121 Eh
Thermal correction to Gibbs Free Energy 0.117503 Eh
Sum of electronic and zero-point Energies -722.862710 Eh
Sum of electronic and thermal Energies -722.849815 Eh
Sum of electronic and thermal Enthalpies -722.848871 Eh
Sum of electronic and thermal Free Energies -722.902489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8901 -1.1957 1.2975 1.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0405 -76.2790 -82.5605 7.9376 7.4122 -1.6916

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