GENERAL INFO

Title: 000193214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116147
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: -420.469145450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3855 0.3403 -1.0433 3.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3924 -42.7166 -45.1207 -6.8359 3.4057 0.8412

JOB |

Energies

Energy Value Units
SCF Done: -420.469150218 Eh
Zero-point correction 0.128293 Eh
Thermal correction to Energy 0.135566 Eh
Thermal correction to Enthalpy 0.136510 Eh
Thermal correction to Gibbs Free Energy 0.096665 Eh
Sum of electronic and zero-point Energies -420.340857 Eh
Sum of electronic and thermal Energies -420.333584 Eh
Sum of electronic and thermal Enthalpies -420.332640 Eh
Sum of electronic and thermal Free Energies -420.372485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3641 0.3989 1.0902 3.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2932 -42.9879 -45.2431 7.1739 3.7359 -0.9745

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