GENERAL INFO

Title: 000142211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -646.659569519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1353 -8.2658 -0.0014 8.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5533 -75.5581 -73.7347 -1.6817 -0.0008 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -646.659557434 Eh
Zero-point correction 0.130008 Eh
Thermal correction to Energy 0.140756 Eh
Thermal correction to Enthalpy 0.141701 Eh
Thermal correction to Gibbs Free Energy 0.093618 Eh
Sum of electronic and zero-point Energies -646.529550 Eh
Sum of electronic and thermal Energies -646.518801 Eh
Sum of electronic and thermal Enthalpies -646.517857 Eh
Sum of electronic and thermal Free Energies -646.565940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4041 8.2246 -0.0014 8.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4766 -76.0129 -73.7349 -1.9082 0.0004 0.0065

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