GENERAL INFO

Title: 000084164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24
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: -470.969567484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0057 0.4676 0.1829 0.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1459 -79.3841 -79.9005 -1.2890 -1.7045 -0.1066

JOB |

Energies

Energy Value Units
SCF Done: -470.969606482 Eh
Zero-point correction 0.328175 Eh
Thermal correction to Energy 0.343971 Eh
Thermal correction to Enthalpy 0.344915 Eh
Thermal correction to Gibbs Free Energy 0.286941 Eh
Sum of electronic and zero-point Energies -470.641432 Eh
Sum of electronic and thermal Energies -470.625635 Eh
Sum of electronic and thermal Enthalpies -470.624691 Eh
Sum of electronic and thermal Free Energies -470.682666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0113 -0.4790 0.1503 0.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1051 -79.4574 -79.9045 -1.4276 1.6171 0.1834

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