GENERAL INFO

Title: 000111293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -419.260508387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8345 2.5145 -0.0008 4.5854

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0663 -48.5099 -46.0804 1.3321 0.0027 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -419.260508477 Eh
Zero-point correction 0.101393 Eh
Thermal correction to Energy 0.110239 Eh
Thermal correction to Enthalpy 0.111183 Eh
Thermal correction to Gibbs Free Energy 0.066978 Eh
Sum of electronic and zero-point Energies -419.159116 Eh
Sum of electronic and thermal Energies -419.150270 Eh
Sum of electronic and thermal Enthalpies -419.149325 Eh
Sum of electronic and thermal Free Energies -419.193530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8378 -2.5095 0.0007 4.5854

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8379 -48.5807 -46.0804 -1.6367 -0.0023 0.0007

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