GENERAL INFO

Title: 000007052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3130
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: -649.035074955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2020 2.2396 -1.7441 3.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4236 -70.4259 -78.2046 -4.5131 -4.5130 3.7257

JOB |

Energies

Energy Value Units
SCF Done: -649.035064193 Eh
Zero-point correction 0.174909 Eh
Thermal correction to Energy 0.187680 Eh
Thermal correction to Enthalpy 0.188624 Eh
Thermal correction to Gibbs Free Energy 0.135700 Eh
Sum of electronic and zero-point Energies -648.860155 Eh
Sum of electronic and thermal Energies -648.847385 Eh
Sum of electronic and thermal Enthalpies -648.846440 Eh
Sum of electronic and thermal Free Energies -648.899364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2305 -2.1414 1.8289 3.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5169 -70.9581 -78.9290 4.0017 4.0346 3.5113

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