GENERAL INFO

Title: 000009248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8164
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: -544.904850912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4446 -0.9538 1.0292 2.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8388 -79.9709 -81.6271 -5.5793 4.3852 1.1570

JOB |

Energies

Energy Value Units
SCF Done: -544.904876188 Eh
Zero-point correction 0.317004 Eh
Thermal correction to Energy 0.330569 Eh
Thermal correction to Enthalpy 0.331514 Eh
Thermal correction to Gibbs Free Energy 0.277586 Eh
Sum of electronic and zero-point Energies -544.587872 Eh
Sum of electronic and thermal Energies -544.574307 Eh
Sum of electronic and thermal Enthalpies -544.573363 Eh
Sum of electronic and thermal Free Energies -544.627290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4065 1.0478 1.0269 2.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5592 -80.4753 -81.5995 -6.1012 -4.3754 -1.3052

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