GENERAL INFO

Title: 000138501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72062
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: -774.698143756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1781 0.8165 0.0630 0.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7314 -114.4248 -114.3381 4.6529 -0.4448 -0.1680

JOB |

Energies

Energy Value Units
SCF Done: -774.698149072 Eh
Zero-point correction 0.382026 Eh
Thermal correction to Energy 0.403288 Eh
Thermal correction to Enthalpy 0.404232 Eh
Thermal correction to Gibbs Free Energy 0.333999 Eh
Sum of electronic and zero-point Energies -774.316123 Eh
Sum of electronic and thermal Energies -774.294861 Eh
Sum of electronic and thermal Enthalpies -774.293917 Eh
Sum of electronic and thermal Free Energies -774.364150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1610 -0.8219 0.0199 0.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8959 -114.1932 -114.3436 5.0343 -0.0176 -0.0169

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