GENERAL INFO

Title: 000107550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -533.693957816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.3045 -0.0013 1.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9119 -56.0386 -66.6617 0.0077 4.8294 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -533.693953563 Eh
Zero-point correction 0.133771 Eh
Thermal correction to Energy 0.144756 Eh
Thermal correction to Enthalpy 0.145700 Eh
Thermal correction to Gibbs Free Energy 0.093890 Eh
Sum of electronic and zero-point Energies -533.560182 Eh
Sum of electronic and thermal Energies -533.549197 Eh
Sum of electronic and thermal Enthalpies -533.548253 Eh
Sum of electronic and thermal Free Energies -533.600064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 1.3046 1.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3719 -66.2013 -56.2398 -5.7551 -0.0012 0.0006

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