GENERAL INFO

Title: 000075721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47854
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: -497.981918569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1613 2.2916 -1.4483 2.9491

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8836 -60.4031 -51.9656 -0.6862 7.8095 0.4358

JOB |

Energies

Energy Value Units
SCF Done: -497.981932177 Eh
Zero-point correction 0.176382 Eh
Thermal correction to Energy 0.186475 Eh
Thermal correction to Enthalpy 0.187419 Eh
Thermal correction to Gibbs Free Energy 0.141422 Eh
Sum of electronic and zero-point Energies -497.805550 Eh
Sum of electronic and thermal Energies -497.795457 Eh
Sum of electronic and thermal Enthalpies -497.794513 Eh
Sum of electronic and thermal Free Energies -497.840510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5622 2.4665 1.5162 2.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5776 -60.3960 -54.3311 -0.7464 7.3287 -1.4814

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