GENERAL INFO

Title: 000095337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61107
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: -704.334598911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8878 0.2335 1.3942 1.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0430 -112.8632 -107.1717 1.2332 2.9872 -7.2069

JOB |

Energies

Energy Value Units
SCF Done: -704.334590825 Eh
Zero-point correction 0.468609 Eh
Thermal correction to Energy 0.492135 Eh
Thermal correction to Enthalpy 0.493079 Eh
Thermal correction to Gibbs Free Energy 0.411975 Eh
Sum of electronic and zero-point Energies -703.865982 Eh
Sum of electronic and thermal Energies -703.842456 Eh
Sum of electronic and thermal Enthalpies -703.841511 Eh
Sum of electronic and thermal Free Energies -703.922616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8848 -0.2311 -1.3965 1.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0309 -112.7823 -107.3553 -1.2733 -2.9611 -7.3249

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