GENERAL INFO

Title: 000109469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -774.695432709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4941 1.1099 1.3537 1.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5709 -109.0829 -111.3992 -0.2658 -3.9576 -3.0124

JOB |

Energies

Energy Value Units
SCF Done: -774.695387065 Eh
Zero-point correction 0.381102 Eh
Thermal correction to Energy 0.402743 Eh
Thermal correction to Enthalpy 0.403688 Eh
Thermal correction to Gibbs Free Energy 0.329751 Eh
Sum of electronic and zero-point Energies -774.314285 Eh
Sum of electronic and thermal Energies -774.292644 Eh
Sum of electronic and thermal Enthalpies -774.291699 Eh
Sum of electronic and thermal Free Energies -774.365636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4816 1.1903 1.2886 1.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6094 -109.3874 -111.2171 -0.5181 -3.9080 -3.1436

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