GENERAL INFO

Title: 000031048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 O 2
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: -892.461075642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6765 1.4620 1.3629 2.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6714 -130.5165 -131.7611 -0.3823 -7.0147 -2.0541

JOB |

Energies

Energy Value Units
SCF Done: -892.460874400 Eh
Zero-point correction 0.475508 Eh
Thermal correction to Energy 0.495972 Eh
Thermal correction to Enthalpy 0.496916 Eh
Thermal correction to Gibbs Free Energy 0.428733 Eh
Sum of electronic and zero-point Energies -891.985366 Eh
Sum of electronic and thermal Energies -891.964903 Eh
Sum of electronic and thermal Enthalpies -891.963959 Eh
Sum of electronic and thermal Free Energies -892.032141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6699 1.5399 -1.2823 2.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7611 -130.6809 -131.4895 0.7676 -6.9856 2.0415

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