GENERAL INFO

Title: 000051330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32384
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: -620.076485555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4589 0.2973 1.4054 1.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2814 -85.0105 -94.4030 2.7569 -1.5721 -0.6851

JOB |

Energies

Energy Value Units
SCF Done: -620.076376265 Eh
Zero-point correction 0.313657 Eh
Thermal correction to Energy 0.329718 Eh
Thermal correction to Enthalpy 0.330662 Eh
Thermal correction to Gibbs Free Energy 0.270004 Eh
Sum of electronic and zero-point Energies -619.762719 Eh
Sum of electronic and thermal Energies -619.746659 Eh
Sum of electronic and thermal Enthalpies -619.745715 Eh
Sum of electronic and thermal Free Energies -619.806372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3648 -0.3491 -1.4209 1.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5321 -85.4941 -94.3898 -2.3918 0.2776 -0.8228

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