GENERAL INFO

Title: 000006919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -418.082272075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2179 -2.4245 -0.0005 3.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6631 -47.1182 -47.1468 -6.2838 -0.0011 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -418.082266083 Eh
Zero-point correction 0.081856 Eh
Thermal correction to Energy 0.088482 Eh
Thermal correction to Enthalpy 0.089426 Eh
Thermal correction to Gibbs Free Energy 0.050619 Eh
Sum of electronic and zero-point Energies -418.000410 Eh
Sum of electronic and thermal Energies -417.993784 Eh
Sum of electronic and thermal Enthalpies -417.992840 Eh
Sum of electronic and thermal Free Energies -418.031647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1195 2.5109 0.0005 3.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8834 -47.6283 -47.1467 5.6035 0.0008 0.0000

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