GENERAL INFO

Title: 000083651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -570.540850432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4362 4.8280 -0.0006 6.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5307 -53.2462 -65.4641 -3.4707 0.0030 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -570.540848855 Eh
Zero-point correction 0.118452 Eh
Thermal correction to Energy 0.128497 Eh
Thermal correction to Enthalpy 0.129441 Eh
Thermal correction to Gibbs Free Energy 0.083539 Eh
Sum of electronic and zero-point Energies -570.422397 Eh
Sum of electronic and thermal Energies -570.412352 Eh
Sum of electronic and thermal Enthalpies -570.411408 Eh
Sum of electronic and thermal Free Energies -570.457310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4557 -4.8100 -0.0006 6.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0775 -53.3067 -65.4642 -3.7179 -0.0037 -0.0002

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