GENERAL INFO

Title: 000166761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 4
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: -498.002793382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0559 -0.0343 -0.0561 0.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2361 -57.9258 -50.3781 0.4661 -9.7337 -3.3498

JOB |

Energies

Energy Value Units
SCF Done: -498.002772572 Eh
Zero-point correction 0.174306 Eh
Thermal correction to Energy 0.185422 Eh
Thermal correction to Enthalpy 0.186366 Eh
Thermal correction to Gibbs Free Energy 0.138050 Eh
Sum of electronic and zero-point Energies -497.828466 Eh
Sum of electronic and thermal Energies -497.817351 Eh
Sum of electronic and thermal Enthalpies -497.816406 Eh
Sum of electronic and thermal Free Energies -497.864722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0511 -0.0311 -0.0622 0.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4332 -57.4045 -49.6994 0.9813 -9.2643 -3.7286

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