GENERAL INFO

Title: 000135191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69089
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: -571.948598560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9205 1.1677 -0.9463 1.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4257 -61.0379 -56.8598 1.1821 -3.5595 0.5639

JOB |

Energies

Energy Value Units
SCF Done: -571.948600473 Eh
Zero-point correction 0.157866 Eh
Thermal correction to Energy 0.168255 Eh
Thermal correction to Enthalpy 0.169199 Eh
Thermal correction to Gibbs Free Energy 0.122924 Eh
Sum of electronic and zero-point Energies -571.790734 Eh
Sum of electronic and thermal Energies -571.780345 Eh
Sum of electronic and thermal Enthalpies -571.779401 Eh
Sum of electronic and thermal Free Energies -571.825677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9197 1.1581 -0.9588 1.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3902 -61.1684 -56.9348 1.0322 -3.6316 0.6873

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