GENERAL INFO

Title: 000149279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -544.934688650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2912 -2.9137 -0.1314 3.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7715 -86.5783 -82.1006 8.4681 0.3564 -0.2417

JOB |

Energies

Energy Value Units
SCF Done: -544.934694224 Eh
Zero-point correction 0.310690 Eh
Thermal correction to Energy 0.327755 Eh
Thermal correction to Enthalpy 0.328700 Eh
Thermal correction to Gibbs Free Energy 0.263906 Eh
Sum of electronic and zero-point Energies -544.624004 Eh
Sum of electronic and thermal Energies -544.606939 Eh
Sum of electronic and thermal Enthalpies -544.605995 Eh
Sum of electronic and thermal Free Energies -544.670788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3082 -2.9091 0.0144 3.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2763 -86.7626 -82.0879 -8.7848 0.0711 0.0000

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