GENERAL INFO

Title: 000000229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -571.942177118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5173 -2.4251 -0.5183 4.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2741 -57.4334 -60.1064 -1.7664 -5.0960 1.3282

JOB |

Energies

Energy Value Units
SCF Done: -571.942170877 Eh
Zero-point correction 0.157453 Eh
Thermal correction to Energy 0.167907 Eh
Thermal correction to Enthalpy 0.168851 Eh
Thermal correction to Gibbs Free Energy 0.122414 Eh
Sum of electronic and zero-point Energies -571.784718 Eh
Sum of electronic and thermal Energies -571.774264 Eh
Sum of electronic and thermal Enthalpies -571.773320 Eh
Sum of electronic and thermal Free Energies -571.819757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3475 -2.6409 0.5844 4.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0525 -57.1649 -60.2455 1.3703 -5.2301 -0.9904

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