GENERAL INFO

Title: 000092824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59712
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: -531.547426323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1267 -2.7331 0.4244 2.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5615 -51.7933 -56.2968 -3.2242 -5.1590 0.5444

JOB |

Energies

Energy Value Units
SCF Done: -531.547440894 Eh
Zero-point correction 0.105233 Eh
Thermal correction to Energy 0.114915 Eh
Thermal correction to Enthalpy 0.115859 Eh
Thermal correction to Gibbs Free Energy 0.068673 Eh
Sum of electronic and zero-point Energies -531.442208 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 -531.478768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9718 -2.6524 -0.9696 2.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8098 -51.5963 -56.3634 4.5317 -4.0946 0.3829

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