GENERAL INFO

Title: 000000619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2444
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: -571.939769048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1126 -0.0069 1.7162 4.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9293 -66.8170 -56.9886 2.7530 0.8143 -0.9708

JOB |

Energies

Energy Value Units
SCF Done: -571.939793224 Eh
Zero-point correction 0.154762 Eh
Thermal correction to Energy 0.166541 Eh
Thermal correction to Enthalpy 0.167485 Eh
Thermal correction to Gibbs Free Energy 0.116923 Eh
Sum of electronic and zero-point Energies -571.785031 Eh
Sum of electronic and thermal Energies -571.773252 Eh
Sum of electronic and thermal Enthalpies -571.772308 Eh
Sum of electronic and thermal Free Energies -571.822870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1967 0.0087 -1.4987 4.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9279 -66.7833 -56.7536 -2.5708 0.7401 0.1174

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