GENERAL INFO

Title: 000056817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35272
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: -620.012290522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1486 0.9357 -1.8014 2.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7938 -85.5219 -88.5413 4.6479 9.2714 2.1695

JOB |

Energies

Energy Value Units
SCF Done: -620.012327069 Eh
Zero-point correction 0.314158 Eh
Thermal correction to Energy 0.332535 Eh
Thermal correction to Enthalpy 0.333479 Eh
Thermal correction to Gibbs Free Energy 0.266127 Eh
Sum of electronic and zero-point Energies -619.698169 Eh
Sum of electronic and thermal Energies -619.679792 Eh
Sum of electronic and thermal Enthalpies -619.678848 Eh
Sum of electronic and thermal Free Energies -619.746200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1202 1.0729 1.7587 2.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5480 -85.8120 -87.2714 -3.5535 9.9763 -2.8037

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