GENERAL INFO

Title: 000164915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104060
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: -722.979810339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3035 -0.4816 -0.2427 4.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5478 -76.0086 -83.1547 14.7638 8.9327 1.6266

JOB |

Energies

Energy Value Units
SCF Done: -722.979854264 Eh
Zero-point correction 0.155408 Eh
Thermal correction to Energy 0.168955 Eh
Thermal correction to Enthalpy 0.169899 Eh
Thermal correction to Gibbs Free Energy 0.113892 Eh
Sum of electronic and zero-point Energies -722.824447 Eh
Sum of electronic and thermal Energies -722.810900 Eh
Sum of electronic and thermal Enthalpies -722.809955 Eh
Sum of electronic and thermal Free Energies -722.865962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2692 0.7601 0.0865 4.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4087 -73.7714 -83.7954 -16.2333 -6.8789 1.0284

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