GENERAL INFO

Title: 000274490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O3
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: -654.789259085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3333 -1.9957 -0.2465 3.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9513 -82.9520 -84.4193 -0.3829 -8.5686 -1.7873

JOB |

Energies

Energy Value Units
SCF Done: -654.789255509 Eh
Zero-point correction 0.267404 Eh
Thermal correction to Energy 0.284565 Eh
Thermal correction to Enthalpy 0.285509 Eh
Thermal correction to Gibbs Free Energy 0.221589 Eh
Sum of electronic and zero-point Energies -654.521851 Eh
Sum of electronic and thermal Energies -654.504690 Eh
Sum of electronic and thermal Enthalpies -654.503746 Eh
Sum of electronic and thermal Free Energies -654.567666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3685 -1.9562 -0.2275 3.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2213 -83.0787 -84.4203 -0.4806 -8.4151 -2.0460

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