GENERAL INFO

Title: 000140972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73722
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: -471.007939095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0006 0.0000 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3396 -79.8787 -77.9727 0.0000 -0.3801 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -471.007931261 Eh
Zero-point correction 0.332199 Eh
Thermal correction to Energy 0.346796 Eh
Thermal correction to Enthalpy 0.347740 Eh
Thermal correction to Gibbs Free Energy 0.291100 Eh
Sum of electronic and zero-point Energies -470.675733 Eh
Sum of electronic and thermal Energies -470.661135 Eh
Sum of electronic and thermal Enthalpies -470.660191 Eh
Sum of electronic and thermal Free Energies -470.716832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0006 0.0000 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3467 -79.8787 -77.9659 0.0000 0.3582 0.0000

Report data Creative Commons License
This HTML file Creative Commons License