GENERAL INFO

Title: 000181328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -620.062970792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4590 -0.4208 0.6090 3.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9257 -82.3558 -89.5787 -5.2120 5.2988 -1.8878

JOB |

Energies

Energy Value Units
SCF Done: -620.062888629 Eh
Zero-point correction 0.316279 Eh
Thermal correction to Energy 0.332375 Eh
Thermal correction to Enthalpy 0.333319 Eh
Thermal correction to Gibbs Free Energy 0.272746 Eh
Sum of electronic and zero-point Energies -619.746609 Eh
Sum of electronic and thermal Energies -619.730514 Eh
Sum of electronic and thermal Enthalpies -619.729570 Eh
Sum of electronic and thermal Free Energies -619.790142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4692 -0.3753 -0.5816 3.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6023 -82.9581 -89.1613 4.0984 6.2771 2.7982

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