GENERAL INFO

Title: 000093908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -584.145056781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5670 -1.2562 -0.6283 2.1044

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3424 -94.4408 -85.8949 9.2726 0.6648 -2.8931

JOB |

Energies

Energy Value Units
SCF Done: -584.145042798 Eh
Zero-point correction 0.338441 Eh
Thermal correction to Energy 0.356851 Eh
Thermal correction to Enthalpy 0.357795 Eh
Thermal correction to Gibbs Free Energy 0.287240 Eh
Sum of electronic and zero-point Energies -583.806602 Eh
Sum of electronic and thermal Energies -583.788192 Eh
Sum of electronic and thermal Enthalpies -583.787248 Eh
Sum of electronic and thermal Free Energies -583.857802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4771 -1.3012 0.7439 2.1044

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4032 -94.7413 -86.1966 -9.0887 1.5203 3.5935

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