GENERAL INFO

Title: 000022253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13794
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: -571.935601473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4787 -1.9044 -1.6090 3.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5392 -66.5694 -58.2316 -0.3457 -2.9654 -2.9003

JOB |

Energies

Energy Value Units
SCF Done: -571.935593175 Eh
Zero-point correction 0.154168 Eh
Thermal correction to Energy 0.166262 Eh
Thermal correction to Enthalpy 0.167206 Eh
Thermal correction to Gibbs Free Energy 0.115657 Eh
Sum of electronic and zero-point Energies -571.781425 Eh
Sum of electronic and thermal Energies -571.769331 Eh
Sum of electronic and thermal Enthalpies -571.768387 Eh
Sum of electronic and thermal Free Energies -571.819936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4208 1.8860 -1.7154 3.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7427 -66.3510 -58.8918 -0.3512 2.6027 3.4394

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