GENERAL INFO

Title: 000170575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -621.249243667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2882 -0.0816 3.8927 4.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2797 -85.9975 -89.8333 1.7209 -18.2458 -3.6482

JOB |

Energies

Energy Value Units
SCF Done: -621.249260102 Eh
Zero-point correction 0.336598 Eh
Thermal correction to Energy 0.355009 Eh
Thermal correction to Enthalpy 0.355953 Eh
Thermal correction to Gibbs Free Energy 0.287521 Eh
Sum of electronic and zero-point Energies -620.912662 Eh
Sum of electronic and thermal Energies -620.894251 Eh
Sum of electronic and thermal Enthalpies -620.893307 Eh
Sum of electronic and thermal Free Energies -620.961739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2743 -0.0585 -3.9013 4.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5232 -85.7285 -90.1765 -1.3165 -18.3637 4.3825

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