GENERAL INFO

Title: 000287938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O4
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: -728.650672235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4609 2.0976 0.0714 4.0476

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1051 -89.3133 -90.5586 -0.7908 -6.9729 -0.3820

JOB |

Energies

Energy Value Units
SCF Done: -728.650611893 Eh
Zero-point correction 0.247989 Eh
Thermal correction to Energy 0.266259 Eh
Thermal correction to Enthalpy 0.267204 Eh
Thermal correction to Gibbs Free Energy 0.198060 Eh
Sum of electronic and zero-point Energies -728.402623 Eh
Sum of electronic and thermal Energies -728.384352 Eh
Sum of electronic and thermal Enthalpies -728.383408 Eh
Sum of electronic and thermal Free Energies -728.452552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1886 2.4756 0.2908 4.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9088 -89.3614 -91.5315 0.3186 -5.0886 -0.6730

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