GENERAL INFO

Title: 000137285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71116
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: -470.981005015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0729 0.0239 -0.0105 0.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8806 -80.3495 -76.5857 -1.6243 0.1905 -0.4352

JOB |

Energies

Energy Value Units
SCF Done: -470.981018197 Eh
Zero-point correction 0.329652 Eh
Thermal correction to Energy 0.346076 Eh
Thermal correction to Enthalpy 0.347020 Eh
Thermal correction to Gibbs Free Energy 0.283719 Eh
Sum of electronic and zero-point Energies -470.651366 Eh
Sum of electronic and thermal Energies -470.634942 Eh
Sum of electronic and thermal Enthalpies -470.633998 Eh
Sum of electronic and thermal Free Energies -470.697300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0724 0.0254 -0.0091 0.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8479 -80.3390 -76.6429 -1.6188 0.1150 -0.6290

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