GENERAL INFO

Title: 000006973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3205
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: -534.669184232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6381 -0.7096 0.1281 3.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2076 -48.6828 -66.4237 5.9970 -0.0149 0.1935

JOB |

Energies

Energy Value Units
SCF Done: -534.669191760 Eh
Zero-point correction 0.142477 Eh
Thermal correction to Energy 0.152099 Eh
Thermal correction to Enthalpy 0.153043 Eh
Thermal correction to Gibbs Free Energy 0.106952 Eh
Sum of electronic and zero-point Energies -534.526714 Eh
Sum of electronic and thermal Energies -534.517093 Eh
Sum of electronic and thermal Enthalpies -534.516149 Eh
Sum of electronic and thermal Free Energies -534.562240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6107 0.8474 0.0335 3.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4627 -48.2012 -66.4279 5.4536 0.1979 -0.0807

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