GENERAL INFO

Title: 000152435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 38 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: -896.066225879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7590 -0.0227 0.6593 1.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9817 -132.5416 -133.8001 4.3153 -8.5876 0.5814

JOB |

Energies

Energy Value Units
SCF Done: -896.066215303 Eh
Zero-point correction 0.533391 Eh
Thermal correction to Energy 0.561343 Eh
Thermal correction to Enthalpy 0.562287 Eh
Thermal correction to Gibbs Free Energy 0.469931 Eh
Sum of electronic and zero-point Energies -895.532824 Eh
Sum of electronic and thermal Energies -895.504872 Eh
Sum of electronic and thermal Enthalpies -895.503928 Eh
Sum of electronic and thermal Free Energies -895.596284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7575 0.0368 0.6622 1.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3347 -132.5518 -133.8268 4.4804 8.6295 -0.6055

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