GENERAL INFO

Title: 000000127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -534.667280445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2074 -0.2023 -0.1067 0.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9443 -63.3021 -62.2269 11.4161 -1.9185 -0.8679

JOB |

Energies

Energy Value Units
SCF Done: -534.667325898 Eh
Zero-point correction 0.143506 Eh
Thermal correction to Energy 0.153603 Eh
Thermal correction to Enthalpy 0.154547 Eh
Thermal correction to Gibbs Free Energy 0.105722 Eh
Sum of electronic and zero-point Energies -534.523820 Eh
Sum of electronic and thermal Energies -534.513723 Eh
Sum of electronic and thermal Enthalpies -534.512779 Eh
Sum of electronic and thermal Free Energies -534.561604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1907 0.1844 0.1579 0.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3857 -61.4725 -62.6219 -11.7327 -0.9223 -0.5347

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