GENERAL INFO

Title: 000107294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85213
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: -420.437188469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4573 0.0831 1.3632 2.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6119 -50.1650 -45.4290 -5.6747 -0.3769 3.2302

JOB |

Energies

Energy Value Units
SCF Done: -420.437192116 Eh
Zero-point correction 0.124841 Eh
Thermal correction to Energy 0.133796 Eh
Thermal correction to Enthalpy 0.134740 Eh
Thermal correction to Gibbs Free Energy 0.089465 Eh
Sum of electronic and zero-point Energies -420.312351 Eh
Sum of electronic and thermal Energies -420.303396 Eh
Sum of electronic and thermal Enthalpies -420.302452 Eh
Sum of electronic and thermal Free Energies -420.347727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4504 -0.5117 1.2795 2.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9067 -51.7798 -43.7517 -4.9659 -2.8084 0.1361

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