GENERAL INFO

Title: 000105900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86587
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: -620.102197183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0752 -1.2061 1.0096 2.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5149 -89.9989 -88.9302 -5.8358 5.4637 3.1560

JOB |

Energies

Energy Value Units
SCF Done: -620.102141697 Eh
Zero-point correction 0.318587 Eh
Thermal correction to Energy 0.334502 Eh
Thermal correction to Enthalpy 0.335446 Eh
Thermal correction to Gibbs Free Energy 0.275211 Eh
Sum of electronic and zero-point Energies -619.783554 Eh
Sum of electronic and thermal Energies -619.767640 Eh
Sum of electronic and thermal Enthalpies -619.766695 Eh
Sum of electronic and thermal Free Energies -619.826931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0490 1.4359 0.7223 2.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5404 -91.5604 -87.5956 -7.0296 -4.0278 -2.6797

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