GENERAL INFO

Title: 000260975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26O2
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: -774.688389859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3598 0.8105 1.3773 1.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6734 -111.1941 -113.5661 -6.3326 1.5764 -3.0641

JOB |

Energies

Energy Value Units
SCF Done: -774.688348514 Eh
Zero-point correction 0.384182 Eh
Thermal correction to Energy 0.404947 Eh
Thermal correction to Enthalpy 0.405891 Eh
Thermal correction to Gibbs Free Energy 0.331498 Eh
Sum of electronic and zero-point Energies -774.304167 Eh
Sum of electronic and thermal Energies -774.283402 Eh
Sum of electronic and thermal Enthalpies -774.282458 Eh
Sum of electronic and thermal Free Energies -774.356850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4193 0.4937 1.5049 1.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1483 -110.6836 -114.7567 -5.6985 0.9040 -2.4882

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