GENERAL INFO

Title: 000245795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4O4
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: -607.310914964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0877 0.0002 -1.3443 5.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7422 -70.3384 -66.6029 0.0064 7.3273 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -607.310921558 Eh
Zero-point correction 0.102526 Eh
Thermal correction to Energy 0.111079 Eh
Thermal correction to Enthalpy 0.112023 Eh
Thermal correction to Gibbs Free Energy 0.068602 Eh
Sum of electronic and zero-point Energies -607.208396 Eh
Sum of electronic and thermal Energies -607.199843 Eh
Sum of electronic and thermal Enthalpies -607.198899 Eh
Sum of electronic and thermal Free Energies -607.242319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0442 0.0000 1.5000 5.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1414 -70.3385 -66.1569 0.0000 -6.9890 0.0001

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