GENERAL INFO

Title: 000187057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 4
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: -649.050995973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1441 1.3390 0.4942 3.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7515 -69.4580 -74.7920 0.5178 4.4118 1.6337

JOB |

Energies

Energy Value Units
SCF Done: -649.051020435 Eh
Zero-point correction 0.175672 Eh
Thermal correction to Energy 0.188241 Eh
Thermal correction to Enthalpy 0.189185 Eh
Thermal correction to Gibbs Free Energy 0.136214 Eh
Sum of electronic and zero-point Energies -648.875349 Eh
Sum of electronic and thermal Energies -648.862780 Eh
Sum of electronic and thermal Enthalpies -648.861836 Eh
Sum of electronic and thermal Free Energies -648.914806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2136 2.5750 -0.6264 3.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3414 -71.1231 -76.5812 -3.4464 3.5073 1.8393

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