GENERAL INFO

Title: 000150875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -455.160288277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1508 2.5713 0.2524 2.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7338 -46.3150 -51.6311 -6.9647 -6.1073 5.4636

JOB |

Energies

Energy Value Units
SCF Done: -455.160268275 Eh
Zero-point correction 0.076920 Eh
Thermal correction to Energy 0.085328 Eh
Thermal correction to Enthalpy 0.086272 Eh
Thermal correction to Gibbs Free Energy 0.042263 Eh
Sum of electronic and zero-point Energies -455.083348 Eh
Sum of electronic and thermal Energies -455.074941 Eh
Sum of electronic and thermal Enthalpies -455.073996 Eh
Sum of electronic and thermal Free Energies -455.118005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8048 -0.2696 2.4451 2.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0988 -52.0114 -47.8466 7.8122 5.4000 3.4659

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