GENERAL INFO

Title: 000008438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 O 3
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: -533.425626264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7791 2.3502 -0.0011 4.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9780 -61.6529 -63.7806 -12.3269 -0.0026 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -533.425628578 Eh
Zero-point correction 0.121460 Eh
Thermal correction to Energy 0.130381 Eh
Thermal correction to Enthalpy 0.131325 Eh
Thermal correction to Gibbs Free Energy 0.085656 Eh
Sum of electronic and zero-point Energies -533.304168 Eh
Sum of electronic and thermal Energies -533.295247 Eh
Sum of electronic and thermal Enthalpies -533.294303 Eh
Sum of electronic and thermal Free Energies -533.339973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7142 2.4517 0.0011 4.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6006 -62.2069 -63.7807 12.4345 -0.0037 -0.0007

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