GENERAL INFO

Title: 000005779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2517
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: -571.943679631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1374 0.7164 1.9093 2.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6645 -45.4324 -62.5227 3.9676 -0.2949 2.7436

JOB |

Energies

Energy Value Units
SCF Done: -571.943664813 Eh
Zero-point correction 0.157078 Eh
Thermal correction to Energy 0.167866 Eh
Thermal correction to Enthalpy 0.168810 Eh
Thermal correction to Gibbs Free Energy 0.120566 Eh
Sum of electronic and zero-point Energies -571.786586 Eh
Sum of electronic and thermal Energies -571.775799 Eh
Sum of electronic and thermal Enthalpies -571.774854 Eh
Sum of electronic and thermal Free Energies -571.823099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1238 -0.7057 1.9143 2.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5300 -45.6760 -62.1261 -4.5050 -0.0502 -3.3249

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