GENERAL INFO

Title: 000022556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19058
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: -546.147917046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3009 -2.9929 0.6692 3.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0322 -88.3743 -81.7986 16.3319 -4.0014 1.2979

JOB |

Energies

Energy Value Units
SCF Done: -546.147789842 Eh
Zero-point correction 0.332873 Eh
Thermal correction to Energy 0.349890 Eh
Thermal correction to Enthalpy 0.350835 Eh
Thermal correction to Gibbs Free Energy 0.285038 Eh
Sum of electronic and zero-point Energies -545.814916 Eh
Sum of electronic and thermal Energies -545.797899 Eh
Sum of electronic and thermal Enthalpies -545.796955 Eh
Sum of electronic and thermal Free Energies -545.862751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2831 -3.0562 0.2749 3.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9018 -88.8917 -81.5195 17.0180 -1.8358 0.1525

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