GENERAL INFO

Title: 000109181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 1
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: -546.131445836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0224 -1.4348 -2.1979 3.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6930 -83.6736 -86.1313 -6.8161 -9.8136 -1.9388

JOB |

Energies

Energy Value Units
SCF Done: -546.131362360 Eh
Zero-point correction 0.333491 Eh
Thermal correction to Energy 0.350915 Eh
Thermal correction to Enthalpy 0.351860 Eh
Thermal correction to Gibbs Free Energy 0.285679 Eh
Sum of electronic and zero-point Energies -545.797872 Eh
Sum of electronic and thermal Energies -545.780447 Eh
Sum of electronic and thermal Enthalpies -545.779503 Eh
Sum of electronic and thermal Free Energies -545.845683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0111 -1.3470 -2.2632 3.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8915 -83.1880 -86.8119 -6.3264 -10.4038 -1.7820

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