GENERAL INFO

Title: 000039801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26016
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: -620.080957821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8821 -1.7899 0.2151 2.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2348 -92.4696 -84.8513 14.3818 0.3758 1.6255

JOB |

Energies

Energy Value Units
SCF Done: -620.080959827 Eh
Zero-point correction 0.315115 Eh
Thermal correction to Energy 0.332487 Eh
Thermal correction to Enthalpy 0.333431 Eh
Thermal correction to Gibbs Free Energy 0.266335 Eh
Sum of electronic and zero-point Energies -619.765845 Eh
Sum of electronic and thermal Energies -619.748473 Eh
Sum of electronic and thermal Enthalpies -619.747529 Eh
Sum of electronic and thermal Free Energies -619.814625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8752 -1.7939 -0.2106 2.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0739 -92.6511 -84.8404 -14.3851 0.4483 -1.5661

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