GENERAL INFO

Title: 000246923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O
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: -546.144267848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0147 0.6016 -2.8406 2.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8570 -82.1637 -89.9501 1.1966 -5.3244 -0.2174

JOB |

Energies

Energy Value Units
SCF Done: -546.144155887 Eh
Zero-point correction 0.333391 Eh
Thermal correction to Energy 0.349782 Eh
Thermal correction to Enthalpy 0.350726 Eh
Thermal correction to Gibbs Free Energy 0.288305 Eh
Sum of electronic and zero-point Energies -545.810765 Eh
Sum of electronic and thermal Energies -545.794374 Eh
Sum of electronic and thermal Enthalpies -545.793430 Eh
Sum of electronic and thermal Free Energies -545.855851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0462 0.2078 -2.8956 2.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9805 -82.3756 -89.5534 0.4555 -5.6350 -1.2251

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