GENERAL INFO

Title: 000001449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -854.349931598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6553 1.8483 -0.2426 1.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5264 -131.7761 -123.9235 11.0244 -1.5446 1.1885

JOB |

Energies

Energy Value Units
SCF Done: -854.349929508 Eh
Zero-point correction 0.459694 Eh
Thermal correction to Energy 0.485581 Eh
Thermal correction to Enthalpy 0.486525 Eh
Thermal correction to Gibbs Free Energy 0.397631 Eh
Sum of electronic and zero-point Energies -853.890236 Eh
Sum of electronic and thermal Energies -853.864349 Eh
Sum of electronic and thermal Enthalpies -853.863404 Eh
Sum of electronic and thermal Free Energies -853.952299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6540 -1.8641 0.0424 1.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7571 -132.0095 -123.7530 -10.7995 0.2558 0.1804

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