GENERAL INFO

Title: 000077040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48314
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: -531.475284538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5622 1.1921 0.2750 2.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1557 -57.6083 -53.2415 0.4170 -4.0046 -0.2767

JOB |

Energies

Energy Value Units
SCF Done: -531.475283944 Eh
Zero-point correction 0.104194 Eh
Thermal correction to Energy 0.113900 Eh
Thermal correction to Enthalpy 0.114844 Eh
Thermal correction to Gibbs Free Energy 0.067539 Eh
Sum of electronic and zero-point Energies -531.371090 Eh
Sum of electronic and thermal Energies -531.361384 Eh
Sum of electronic and thermal Enthalpies -531.360440 Eh
Sum of electronic and thermal Free Energies -531.407745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5865 1.0736 -0.4682 2.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5510 -57.4670 -52.6699 -0.4675 -3.9787 0.5154

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