GENERAL INFO

Title: 000261498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O4
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: -731.163360838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0691 2.2057 0.6629 2.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2964 -81.2383 -93.7304 1.3714 -5.2094 -0.6500

JOB |

Energies

Energy Value Units
SCF Done: -731.163338778 Eh
Zero-point correction 0.296241 Eh
Thermal correction to Energy 0.315002 Eh
Thermal correction to Enthalpy 0.315947 Eh
Thermal correction to Gibbs Free Energy 0.246585 Eh
Sum of electronic and zero-point Energies -730.867098 Eh
Sum of electronic and thermal Energies -730.848336 Eh
Sum of electronic and thermal Enthalpies -730.847392 Eh
Sum of electronic and thermal Free Energies -730.916754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9609 1.5218 0.5361 2.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4997 -83.3105 -93.4175 -4.6081 -4.1895 -3.5894

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