GENERAL INFO

Title: 000222292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10O4
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: -496.815732773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7522 -2.2107 -2.5893 3.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4766 -51.9901 -53.6783 -0.4473 -4.2222 0.0410

JOB |

Energies

Energy Value Units
SCF Done: -496.815725350 Eh
Zero-point correction 0.150985 Eh
Thermal correction to Energy 0.161784 Eh
Thermal correction to Enthalpy 0.162729 Eh
Thermal correction to Gibbs Free Energy 0.113974 Eh
Sum of electronic and zero-point Energies -496.664740 Eh
Sum of electronic and thermal Energies -496.653941 Eh
Sum of electronic and thermal Enthalpies -496.652997 Eh
Sum of electronic and thermal Free Energies -496.701752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4378 0.9959 -3.6713 3.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0130 -51.6791 -56.6348 0.8916 4.4483 0.2163

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