GENERAL INFO

Title: 000105901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -698.617505043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9986 1.9437 -0.0407 2.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3261 -106.3954 -99.0583 7.8908 -0.6333 -0.3954

JOB |

Energies

Energy Value Units
SCF Done: -698.617457405 Eh
Zero-point correction 0.374384 Eh
Thermal correction to Energy 0.393245 Eh
Thermal correction to Enthalpy 0.394189 Eh
Thermal correction to Gibbs Free Energy 0.326810 Eh
Sum of electronic and zero-point Energies -698.243073 Eh
Sum of electronic and thermal Energies -698.224213 Eh
Sum of electronic and thermal Enthalpies -698.223268 Eh
Sum of electronic and thermal Free Energies -698.290647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9230 -1.9357 0.4203 2.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8419 -106.8874 -99.3330 -7.4474 2.0597 1.3683

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