GENERAL INFO

Title: 000024713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 1
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: -542.568517732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8562 1.3775 -0.5564 1.7147

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1189 -80.9734 -81.8045 2.0646 -6.1709 -0.4740

JOB |

Energies

Energy Value Units
SCF Done: -542.568517664 Eh
Zero-point correction 0.267776 Eh
Thermal correction to Energy 0.282610 Eh
Thermal correction to Enthalpy 0.283554 Eh
Thermal correction to Gibbs Free Energy 0.224415 Eh
Sum of electronic and zero-point Energies -542.300742 Eh
Sum of electronic and thermal Energies -542.285908 Eh
Sum of electronic and thermal Enthalpies -542.284964 Eh
Sum of electronic and thermal Free Energies -542.344103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8625 1.4359 -0.3675 1.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9336 -80.9613 -81.9323 2.9286 -5.8549 -0.2877

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