GENERAL INFO

Title: 000138957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71652
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: -470.980837504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0142 -0.0003 0.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5488 -82.2477 -76.7675 -0.0174 -0.3428 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -470.980834879 Eh
Zero-point correction 0.329812 Eh
Thermal correction to Energy 0.345989 Eh
Thermal correction to Enthalpy 0.346933 Eh
Thermal correction to Gibbs Free Energy 0.284404 Eh
Sum of electronic and zero-point Energies -470.651022 Eh
Sum of electronic and thermal Energies -470.634846 Eh
Sum of electronic and thermal Enthalpies -470.633902 Eh
Sum of electronic and thermal Free Energies -470.696430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0142 -0.0003 0.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5400 -82.2506 -76.7762 -0.0001 -0.3400 0.0034

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