GENERAL INFO

Title: 000118521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93049
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: -649.079884200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2841 -0.7673 0.0152 0.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8089 -79.9754 -77.6820 10.0350 0.0863 0.3307

JOB |

Energies

Energy Value Units
SCF Done: -649.079910889 Eh
Zero-point correction 0.174537 Eh
Thermal correction to Energy 0.187376 Eh
Thermal correction to Enthalpy 0.188320 Eh
Thermal correction to Gibbs Free Energy 0.135309 Eh
Sum of electronic and zero-point Energies -648.905374 Eh
Sum of electronic and thermal Energies -648.892535 Eh
Sum of electronic and thermal Enthalpies -648.891591 Eh
Sum of electronic and thermal Free Energies -648.944602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3039 -0.7598 0.0057 0.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3148 -80.4553 -77.6720 -9.3671 0.0039 -0.0125

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