GENERAL INFO

Title: 000183986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: -704.329390013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.5531 0.0000 1.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1039 -111.1538 -110.9777 0.0000 0.2339 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -704.329388114 Eh
Zero-point correction 0.468176 Eh
Thermal correction to Energy 0.491621 Eh
Thermal correction to Enthalpy 0.492566 Eh
Thermal correction to Gibbs Free Energy 0.411879 Eh
Sum of electronic and zero-point Energies -703.861212 Eh
Sum of electronic and thermal Energies -703.837767 Eh
Sum of electronic and thermal Enthalpies -703.836823 Eh
Sum of electronic and thermal Free Energies -703.917509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.5531 0.0000 1.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1022 -111.0862 -110.9795 0.0000 -0.2105 0.0000

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