GENERAL INFO

Title: 000061031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -546.133178172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5764 2.0253 0.7769 3.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5335 -84.4287 -82.2764 11.8836 4.9949 -0.1756

JOB |

Energies

Energy Value Units
SCF Done: -546.133217349 Eh
Zero-point correction 0.333254 Eh
Thermal correction to Energy 0.350920 Eh
Thermal correction to Enthalpy 0.351864 Eh
Thermal correction to Gibbs Free Energy 0.283324 Eh
Sum of electronic and zero-point Energies -545.799963 Eh
Sum of electronic and thermal Energies -545.782298 Eh
Sum of electronic and thermal Enthalpies -545.781354 Eh
Sum of electronic and thermal Free Energies -545.849894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5642 1.9937 0.8905 3.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8895 -84.6067 -82.3773 11.9731 5.8387 -0.4165

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