GENERAL INFO

Title: 000173536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -622.243707273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1095 1.6378 -2.5941 3.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5752 -91.0543 -99.9623 0.3962 -2.3578 3.2055

JOB |

Energies

Energy Value Units
SCF Done: -622.243684757 Eh
Zero-point correction 0.345257 Eh
Thermal correction to Energy 0.363244 Eh
Thermal correction to Enthalpy 0.364189 Eh
Thermal correction to Gibbs Free Energy 0.297786 Eh
Sum of electronic and zero-point Energies -621.898428 Eh
Sum of electronic and thermal Energies -621.880440 Eh
Sum of electronic and thermal Enthalpies -621.879496 Eh
Sum of electronic and thermal Free Energies -621.945898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0543 1.9703 2.3767 3.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4026 -91.8894 -99.3427 -0.4865 -2.0835 -4.3012

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