GENERAL INFO

Title: 000185856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110833
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: -470.980056729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 -0.0095 -0.0481 0.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6577 -76.2559 -79.0831 -0.1576 -0.9782 1.0664

JOB |

Energies

Energy Value Units
SCF Done: -470.980059172 Eh
Zero-point correction 0.328910 Eh
Thermal correction to Energy 0.345428 Eh
Thermal correction to Enthalpy 0.346372 Eh
Thermal correction to Gibbs Free Energy 0.281858 Eh
Sum of electronic and zero-point Energies -470.651149 Eh
Sum of electronic and thermal Energies -470.634631 Eh
Sum of electronic and thermal Enthalpies -470.633687 Eh
Sum of electronic and thermal Free Energies -470.698201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 0.0100 -0.0480 0.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6344 -76.2358 -79.1286 -0.1915 0.9997 -1.0322

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