GENERAL INFO

Title: 000222656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6O5
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: -531.547421303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1450 2.8000 0.1345 3.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3196 -51.9186 -56.2573 2.4786 -5.1807 -0.7859

JOB |

Energies

Energy Value Units
SCF Done: -531.547439208 Eh
Zero-point correction 0.105210 Eh
Thermal correction to Energy 0.114913 Eh
Thermal correction to Enthalpy 0.115858 Eh
Thermal correction to Gibbs Free Energy 0.068393 Eh
Sum of electronic and zero-point Energies -531.442229 Eh
Sum of electronic and thermal Energies -531.432526 Eh
Sum of electronic and thermal Enthalpies -531.431582 Eh
Sum of electronic and thermal Free Energies -531.479046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9826 -2.6603 -1.0618 3.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7380 -51.7074 -56.3737 -4.6238 4.0664 0.3313

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