GENERAL INFO

Title: 000107282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -420.489440441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1687 -3.4336 0.5221 6.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6110 -48.6682 -45.0861 -1.7474 0.9370 -0.0970

JOB |

Energies

Energy Value Units
SCF Done: -420.489410974 Eh
Zero-point correction 0.127014 Eh
Thermal correction to Energy 0.134973 Eh
Thermal correction to Enthalpy 0.135917 Eh
Thermal correction to Gibbs Free Energy 0.094052 Eh
Sum of electronic and zero-point Energies -420.362396 Eh
Sum of electronic and thermal Energies -420.354438 Eh
Sum of electronic and thermal Enthalpies -420.353494 Eh
Sum of electronic and thermal Free Energies -420.395359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0875 3.5654 0.4263 6.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4566 -48.7915 -45.0257 -2.2534 -0.6241 0.1611

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