GENERAL INFO

Title: 000007614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4254
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: -620.041514922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4544 -0.4815 3.6562 4.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3429 -83.9088 -88.2286 0.8586 8.6242 -5.4178

JOB |

Energies

Energy Value Units
SCF Done: -620.041537156 Eh
Zero-point correction 0.312423 Eh
Thermal correction to Energy 0.329777 Eh
Thermal correction to Enthalpy 0.330722 Eh
Thermal correction to Gibbs Free Energy 0.265734 Eh
Sum of electronic and zero-point Energies -619.729115 Eh
Sum of electronic and thermal Energies -619.711760 Eh
Sum of electronic and thermal Enthalpies -619.710816 Eh
Sum of electronic and thermal Free Energies -619.775803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5942 0.0165 -3.5904 4.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9843 -84.3779 -88.0660 -2.6326 -7.2552 -7.3345

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