GENERAL INFO

Title: 000219479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O
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: -503.318494192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9893 0.2768 0.2778 1.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1954 -62.0626 -76.7241 -1.3754 -0.7295 1.4727

JOB |

Energies

Energy Value Units
SCF Done: -503.318490328 Eh
Zero-point correction 0.240184 Eh
Thermal correction to Energy 0.253497 Eh
Thermal correction to Enthalpy 0.254441 Eh
Thermal correction to Gibbs Free Energy 0.200846 Eh
Sum of electronic and zero-point Energies -503.078306 Eh
Sum of electronic and thermal Energies -503.064994 Eh
Sum of electronic and thermal Enthalpies -503.064050 Eh
Sum of electronic and thermal Free Energies -503.117645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9747 0.3169 0.2859 1.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1142 -61.9232 -76.7175 -1.0440 -0.7322 1.5069

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