GENERAL INFO

Title: 000067334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41347
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: -470.979602173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.4900 -0.0040 0.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6731 -79.6433 -79.9089 -0.0079 0.9899 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -470.979585266 Eh
Zero-point correction 0.327427 Eh
Thermal correction to Energy 0.343476 Eh
Thermal correction to Enthalpy 0.344420 Eh
Thermal correction to Gibbs Free Energy 0.285273 Eh
Sum of electronic and zero-point Energies -470.652159 Eh
Sum of electronic and thermal Energies -470.636109 Eh
Sum of electronic and thermal Enthalpies -470.635165 Eh
Sum of electronic and thermal Free Energies -470.694312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.4901 -0.0006 0.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7059 -79.6783 -79.8761 0.0004 1.0098 -0.0017

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