GENERAL INFO

Title: 000163588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 2
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: -621.307645915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4491 -0.6391 1.4498 1.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6770 -87.7704 -93.7880 -1.1116 -3.3453 1.5164

JOB |

Energies

Energy Value Units
SCF Done: -621.307607722 Eh
Zero-point correction 0.338252 Eh
Thermal correction to Energy 0.356708 Eh
Thermal correction to Enthalpy 0.357652 Eh
Thermal correction to Gibbs Free Energy 0.289350 Eh
Sum of electronic and zero-point Energies -620.969356 Eh
Sum of electronic and thermal Energies -620.950900 Eh
Sum of electronic and thermal Enthalpies -620.949956 Eh
Sum of electronic and thermal Free Energies -621.018258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4711 -0.5453 1.4805 1.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2725 -87.8639 -94.1639 -0.3585 -3.0866 0.8663

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