GENERAL INFO

Title: 000108241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -699.529355544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3384 2.9964 -0.4289 3.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7664 -108.8347 -102.9325 -8.5132 3.0681 2.3640

JOB |

Energies

Energy Value Units
SCF Done: -699.529341333 Eh
Zero-point correction 0.377460 Eh
Thermal correction to Energy 0.397679 Eh
Thermal correction to Enthalpy 0.398623 Eh
Thermal correction to Gibbs Free Energy 0.327799 Eh
Sum of electronic and zero-point Energies -699.151881 Eh
Sum of electronic and thermal Energies -699.131663 Eh
Sum of electronic and thermal Enthalpies -699.130719 Eh
Sum of electronic and thermal Free Energies -699.201543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3932 -2.9864 0.4526 3.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9843 -108.8711 -103.0745 8.5466 -3.1915 2.4321

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