GENERAL INFO

Title: 000096170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -457.545603425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6370 1.4241 1.5179 3.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1932 -41.0405 -51.4231 -4.7576 -1.5272 -0.1721

JOB |

Energies

Energy Value Units
SCF Done: -457.545595582 Eh
Zero-point correction 0.126625 Eh
Thermal correction to Energy 0.134246 Eh
Thermal correction to Enthalpy 0.135190 Eh
Thermal correction to Gibbs Free Energy 0.095034 Eh
Sum of electronic and zero-point Energies -457.418971 Eh
Sum of electronic and thermal Energies -457.411350 Eh
Sum of electronic and thermal Enthalpies -457.410406 Eh
Sum of electronic and thermal Free Energies -457.450562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0375 2.0334 1.7321 3.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9872 -43.9937 -51.7266 -5.8198 -1.3518 -0.6415

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