GENERAL INFO

Title: 000050657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32739
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: -534.623046724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8915 0.0229 1.2525 1.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3464 -61.2642 -69.3877 -1.8069 4.9571 0.8001

JOB |

Energies

Energy Value Units
SCF Done: -534.623040525 Eh
Zero-point correction 0.142438 Eh
Thermal correction to Energy 0.152775 Eh
Thermal correction to Enthalpy 0.153720 Eh
Thermal correction to Gibbs Free Energy 0.104323 Eh
Sum of electronic and zero-point Energies -534.480603 Eh
Sum of electronic and thermal Energies -534.470265 Eh
Sum of electronic and thermal Enthalpies -534.469321 Eh
Sum of electronic and thermal Free Energies -534.518717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8693 -0.3805 -1.2099 1.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1332 -62.5565 -68.2910 3.3901 3.7597 -3.2182

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