GENERAL INFO

Title: 000031259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20341
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: -470.979042218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1712 0.2292 0.0107 0.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3914 -78.2608 -80.1699 0.3646 -0.4913 0.3623

JOB |

Energies

Energy Value Units
SCF Done: -470.979058888 Eh
Zero-point correction 0.327578 Eh
Thermal correction to Energy 0.343781 Eh
Thermal correction to Enthalpy 0.344725 Eh
Thermal correction to Gibbs Free Energy 0.285897 Eh
Sum of electronic and zero-point Energies -470.651480 Eh
Sum of electronic and thermal Energies -470.635278 Eh
Sum of electronic and thermal Enthalpies -470.634334 Eh
Sum of electronic and thermal Free Energies -470.693162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1701 0.2297 0.0158 0.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3962 -78.2764 -80.1534 0.3735 -0.4906 0.3955

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