GENERAL INFO

Title: 000000827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1323
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: -573.144617899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3672 1.8222 -1.5297 2.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2007 -72.2670 -54.0265 -6.1849 2.8198 -3.9073

JOB |

Energies

Energy Value Units
SCF Done: -573.144622592 Eh
Zero-point correction 0.179848 Eh
Thermal correction to Energy 0.191301 Eh
Thermal correction to Enthalpy 0.192245 Eh
Thermal correction to Gibbs Free Energy 0.143238 Eh
Sum of electronic and zero-point Energies -572.964775 Eh
Sum of electronic and thermal Energies -572.953322 Eh
Sum of electronic and thermal Enthalpies -572.952378 Eh
Sum of electronic and thermal Free Energies -573.001385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1093 -1.3664 1.1006 2.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2663 -74.4459 -56.0465 2.5582 -3.5662 -1.4557

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