GENERAL INFO

Title: 000003086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 5
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: -531.516349213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.4228 -0.0016 1.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9934 -62.9309 -49.3566 0.0000 -0.0008 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -531.516349212 Eh
Zero-point correction 0.104289 Eh
Thermal correction to Energy 0.113833 Eh
Thermal correction to Enthalpy 0.114777 Eh
Thermal correction to Gibbs Free Energy 0.068557 Eh
Sum of electronic and zero-point Energies -531.412060 Eh
Sum of electronic and thermal Energies -531.402516 Eh
Sum of electronic and thermal Enthalpies -531.401572 Eh
Sum of electronic and thermal Free Energies -531.447792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.4228 0.0010 1.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9934 -62.8096 -49.3566 0.0001 -0.0018 -0.0024

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