GENERAL INFO

Title: 000079021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51724
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: -571.950915224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4521 -0.8919 2.6039 3.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7303 -68.0142 -53.3079 2.4988 -0.7099 0.3032

JOB |

Energies

Energy Value Units
SCF Done: -571.950937405 Eh
Zero-point correction 0.157647 Eh
Thermal correction to Energy 0.167945 Eh
Thermal correction to Enthalpy 0.168889 Eh
Thermal correction to Gibbs Free Energy 0.122542 Eh
Sum of electronic and zero-point Energies -571.793290 Eh
Sum of electronic and thermal Energies -571.782993 Eh
Sum of electronic and thermal Enthalpies -571.782048 Eh
Sum of electronic and thermal Free Energies -571.828395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4877 1.0510 -2.5233 3.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1646 -67.0078 -53.2805 -4.2919 1.4936 0.7400

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