GENERAL INFO

Title: 000151720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 5
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: -573.143193648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0783 -0.4547 -0.5701 3.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0032 -69.1850 -58.2045 -3.3137 3.4595 -2.3641

JOB |

Energies

Energy Value Units
SCF Done: -573.143183783 Eh
Zero-point correction 0.179307 Eh
Thermal correction to Energy 0.191017 Eh
Thermal correction to Enthalpy 0.191961 Eh
Thermal correction to Gibbs Free Energy 0.142381 Eh
Sum of electronic and zero-point Energies -572.963877 Eh
Sum of electronic and thermal Energies -572.952167 Eh
Sum of electronic and thermal Enthalpies -572.951223 Eh
Sum of electronic and thermal Free Energies -573.000803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0753 0.6755 0.3075 3.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5523 -69.3296 -57.2612 3.0530 -3.1979 -1.0427

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