GENERAL INFO

Title: 000020402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 2
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: -578.454141581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0718 1.1661 -0.1696 3.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6396 -81.6123 -78.9635 6.0024 2.9439 0.1506

JOB |

Energies

Energy Value Units
SCF Done: -578.454152604 Eh
Zero-point correction 0.243912 Eh
Thermal correction to Energy 0.257459 Eh
Thermal correction to Enthalpy 0.258403 Eh
Thermal correction to Gibbs Free Energy 0.204950 Eh
Sum of electronic and zero-point Energies -578.210241 Eh
Sum of electronic and thermal Energies -578.196693 Eh
Sum of electronic and thermal Enthalpies -578.195749 Eh
Sum of electronic and thermal Free Energies -578.249203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0875 -1.1282 0.1355 3.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7606 -81.7919 -78.8329 -5.9634 -2.7061 0.4475

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