GENERAL INFO

Title: 000173531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107610
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: -774.699608775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0164 1.4552 -1.3581 1.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5385 -109.6142 -111.5846 -0.0245 -2.4402 4.5775

JOB |

Energies

Energy Value Units
SCF Done: -774.699646842 Eh
Zero-point correction 0.381753 Eh
Thermal correction to Energy 0.403088 Eh
Thermal correction to Enthalpy 0.404032 Eh
Thermal correction to Gibbs Free Energy 0.331558 Eh
Sum of electronic and zero-point Energies -774.317894 Eh
Sum of electronic and thermal Energies -774.296559 Eh
Sum of electronic and thermal Enthalpies -774.295615 Eh
Sum of electronic and thermal Free Energies -774.368089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1957 1.4814 1.3149 1.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8114 -109.7927 -111.0395 -0.6814 -3.0654 -4.3282

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