GENERAL INFO

Title: 000008040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -456.324544723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0071 0.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5781 -52.9596 -44.3028 13.5422 0.0006 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -456.324550742 Eh
Zero-point correction 0.097669 Eh
Thermal correction to Energy 0.104881 Eh
Thermal correction to Enthalpy 0.105825 Eh
Thermal correction to Gibbs Free Energy 0.065387 Eh
Sum of electronic and zero-point Energies -456.226882 Eh
Sum of electronic and thermal Energies -456.219670 Eh
Sum of electronic and thermal Enthalpies -456.218725 Eh
Sum of electronic and thermal Free Energies -456.259163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0071 0.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6206 -53.9165 -44.3030 12.8404 0.0005 -0.0017

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