GENERAL INFO

Title: 000080496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50712
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: -699.563575012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5359 0.9765 -0.4867 1.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7027 -97.3627 -109.7996 4.4403 -2.7559 -0.3427

JOB |

Energies

Energy Value Units
SCF Done: -699.563550194 Eh
Zero-point correction 0.377480 Eh
Thermal correction to Energy 0.396803 Eh
Thermal correction to Enthalpy 0.397747 Eh
Thermal correction to Gibbs Free Energy 0.332185 Eh
Sum of electronic and zero-point Energies -699.186070 Eh
Sum of electronic and thermal Energies -699.166747 Eh
Sum of electronic and thermal Enthalpies -699.165803 Eh
Sum of electronic and thermal Free Energies -699.231365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5244 -1.0113 -0.4493 1.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5346 -97.2262 -109.8804 4.4902 2.5896 0.0372

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