GENERAL INFO

Title: 000170942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -777.097703952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4225 -1.3085 0.6426 1.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8488 -111.0590 -115.8411 4.0895 -4.4930 1.7849

JOB |

Energies

Energy Value Units
SCF Done: -777.097529035 Eh
Zero-point correction 0.426726 Eh
Thermal correction to Energy 0.448408 Eh
Thermal correction to Enthalpy 0.449352 Eh
Thermal correction to Gibbs Free Energy 0.372453 Eh
Sum of electronic and zero-point Energies -776.670803 Eh
Sum of electronic and thermal Energies -776.649121 Eh
Sum of electronic and thermal Enthalpies -776.648177 Eh
Sum of electronic and thermal Free Energies -776.725076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4257 -1.1561 -0.8864 1.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6346 -110.5315 -116.4047 -3.3671 -5.3631 -0.7363

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