GENERAL INFO

Title: 000021076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 O 3
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: -380.019957134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3373 -4.2153 -0.4600 4.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1788 -39.9658 -35.7392 -1.1567 1.1797 -0.0856

JOB |

Energies

Energy Value Units
SCF Done: -380.019960376 Eh
Zero-point correction 0.075757 Eh
Thermal correction to Energy 0.081732 Eh
Thermal correction to Enthalpy 0.082677 Eh
Thermal correction to Gibbs Free Energy 0.045958 Eh
Sum of electronic and zero-point Energies -379.944203 Eh
Sum of electronic and thermal Energies -379.938228 Eh
Sum of electronic and thermal Enthalpies -379.937284 Eh
Sum of electronic and thermal Free Energies -379.974003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4046 4.1599 -0.5978 4.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5977 -40.0095 -35.7623 -1.3754 -0.9527 0.3401

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