GENERAL INFO

Title: 000078184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -647.849209338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2097 0.3987 -0.0803 2.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2807 -72.0839 -75.3953 9.5269 -0.4032 1.2787

JOB |

Energies

Energy Value Units
SCF Done: -647.849244179 Eh
Zero-point correction 0.155266 Eh
Thermal correction to Energy 0.165936 Eh
Thermal correction to Enthalpy 0.166881 Eh
Thermal correction to Gibbs Free Energy 0.118153 Eh
Sum of electronic and zero-point Energies -647.693978 Eh
Sum of electronic and thermal Energies -647.683308 Eh
Sum of electronic and thermal Enthalpies -647.682364 Eh
Sum of electronic and thermal Free Energies -647.731091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1831 0.5178 0.1169 2.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2373 -72.9619 -75.4861 -8.7506 -0.5103 -1.3250

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