GENERAL INFO

Title: 000000337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 4
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: -496.810356067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5449 1.0559 -1.5272 3.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6030 -54.9567 -52.1416 1.1233 -2.3167 -6.0453

JOB |

Energies

Energy Value Units
SCF Done: -496.810392046 Eh
Zero-point correction 0.151652 Eh
Thermal correction to Energy 0.162105 Eh
Thermal correction to Enthalpy 0.163049 Eh
Thermal correction to Gibbs Free Energy 0.115879 Eh
Sum of electronic and zero-point Energies -496.658740 Eh
Sum of electronic and thermal Energies -496.648287 Eh
Sum of electronic and thermal Enthalpies -496.647343 Eh
Sum of electronic and thermal Free Energies -496.694513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9081 -0.7930 -0.9153 3.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5196 -57.6053 -51.7942 -3.3909 -5.3825 3.8821

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