GENERAL INFO

Title: 000010786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6380
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: -496.790435444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9643 -0.3414 0.6064 5.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5284 -55.8811 -51.8191 -2.1657 -3.5807 -2.5791

JOB |

Energies

Energy Value Units
SCF Done: -496.790436397 Eh
Zero-point correction 0.150709 Eh
Thermal correction to Energy 0.161641 Eh
Thermal correction to Enthalpy 0.162585 Eh
Thermal correction to Gibbs Free Energy 0.113340 Eh
Sum of electronic and zero-point Energies -496.639727 Eh
Sum of electronic and thermal Energies -496.628795 Eh
Sum of electronic and thermal Enthalpies -496.627851 Eh
Sum of electronic and thermal Free Energies -496.677097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7365 1.3049 0.9957 5.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9795 -55.8271 -51.5486 -1.8322 3.8048 1.0407

Report data Creative Commons License
This HTML file Creative Commons License