GENERAL INFO

Title: 000274406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4O6
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: -605.504827344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0146 -0.1309 -2.9328 2.9357

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7509 -48.8132 -63.4356 0.0018 0.0310 -0.5925

JOB |

Energies

Energy Value Units
SCF Done: -605.504826428 Eh
Zero-point correction 0.086822 Eh
Thermal correction to Energy 0.096886 Eh
Thermal correction to Enthalpy 0.097830 Eh
Thermal correction to Gibbs Free Energy 0.049942 Eh
Sum of electronic and zero-point Energies -605.418005 Eh
Sum of electronic and thermal Energies -605.407941 Eh
Sum of electronic and thermal Enthalpies -605.406996 Eh
Sum of electronic and thermal Free Energies -605.454884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.0016 -2.9358 2.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7523 -48.7877 -63.4956 0.0079 -0.0001 -0.0003

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