GENERAL INFO

Title: 000109380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85355
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: -621.307097902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7814 -0.4125 1.5806 1.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2875 -87.2683 -94.3523 1.6285 3.1447 2.7943

JOB |

Energies

Energy Value Units
SCF Done: -621.307077687 Eh
Zero-point correction 0.338444 Eh
Thermal correction to Energy 0.357128 Eh
Thermal correction to Enthalpy 0.358072 Eh
Thermal correction to Gibbs Free Energy 0.288810 Eh
Sum of electronic and zero-point Energies -620.968634 Eh
Sum of electronic and thermal Energies -620.949950 Eh
Sum of electronic and thermal Enthalpies -620.949006 Eh
Sum of electronic and thermal Free Energies -621.018268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7695 -0.4049 -1.5884 1.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4568 -87.0696 -94.5261 -1.8712 3.0911 -2.8246

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