GENERAL INFO

Title: 000221671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O2
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: -621.293085979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5795 0.9538 1.3024 2.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4034 -90.7571 -86.0253 -6.7353 -5.2436 -2.8565

JOB |

Energies

Energy Value Units
SCF Done: -621.293092850 Eh
Zero-point correction 0.338975 Eh
Thermal correction to Energy 0.356988 Eh
Thermal correction to Enthalpy 0.357932 Eh
Thermal correction to Gibbs Free Energy 0.291084 Eh
Sum of electronic and zero-point Energies -620.954118 Eh
Sum of electronic and thermal Energies -620.936105 Eh
Sum of electronic and thermal Enthalpies -620.935161 Eh
Sum of electronic and thermal Free Energies -621.002009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5946 -0.9609 1.2786 2.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7035 -90.7312 -85.9786 -6.7916 5.1909 2.7391

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