GENERAL INFO

Title: 000038689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -620.087353788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9596 -0.3044 -1.6756 1.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8457 -84.4606 -93.6704 0.9059 -6.6003 -0.1079

JOB |

Energies

Energy Value Units
SCF Done: -620.087333477 Eh
Zero-point correction 0.314726 Eh
Thermal correction to Energy 0.332767 Eh
Thermal correction to Enthalpy 0.333711 Eh
Thermal correction to Gibbs Free Energy 0.266376 Eh
Sum of electronic and zero-point Energies -619.772608 Eh
Sum of electronic and thermal Energies -619.754567 Eh
Sum of electronic and thermal Enthalpies -619.753623 Eh
Sum of electronic and thermal Free Energies -619.820957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0807 -0.2096 -1.6158 1.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2465 -84.6002 -92.9277 0.3847 -6.9995 0.8020

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