GENERAL INFO

Title: 000008183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5477
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: -470.975824137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5463 -0.1390 0.1395 0.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5889 -80.3631 -76.3498 -0.8692 -0.5337 0.2216

JOB |

Energies

Energy Value Units
SCF Done: -470.975822361 Eh
Zero-point correction 0.329820 Eh
Thermal correction to Energy 0.346155 Eh
Thermal correction to Enthalpy 0.347099 Eh
Thermal correction to Gibbs Free Energy 0.283972 Eh
Sum of electronic and zero-point Energies -470.646002 Eh
Sum of electronic and thermal Energies -470.629667 Eh
Sum of electronic and thermal Enthalpies -470.628723 Eh
Sum of electronic and thermal Free Energies -470.691850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5461 0.0931 -0.1744 0.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7357 -79.8860 -76.8204 0.9634 0.2742 1.3120

Report data Creative Commons License
This HTML file Creative Commons License