GENERAL INFO

Title: 000090848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60416
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: -620.091480894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0199 -1.7386 -0.0387 1.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9441 -92.0292 -87.1763 10.4833 0.2455 -0.0820

JOB |

Energies

Energy Value Units
SCF Done: -620.091483389 Eh
Zero-point correction 0.315578 Eh
Thermal correction to Energy 0.333642 Eh
Thermal correction to Enthalpy 0.334586 Eh
Thermal correction to Gibbs Free Energy 0.266853 Eh
Sum of electronic and zero-point Energies -619.775906 Eh
Sum of electronic and thermal Energies -619.757842 Eh
Sum of electronic and thermal Enthalpies -619.756898 Eh
Sum of electronic and thermal Free Energies -619.824630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0284 -1.7389 -0.0042 1.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8328 -92.2217 -87.1750 10.6576 0.0194 0.0061

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