GENERAL INFO

Title: 000117736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 O 4
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: -848.912197434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0002 -0.0196 0.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8916 -119.1920 -107.3219 35.6639 0.2137 -0.0611

JOB |

Energies

Energy Value Units
SCF Done: -848.912198383 Eh
Zero-point correction 0.379447 Eh
Thermal correction to Energy 0.401236 Eh
Thermal correction to Enthalpy 0.402181 Eh
Thermal correction to Gibbs Free Energy 0.322465 Eh
Sum of electronic and zero-point Energies -848.532752 Eh
Sum of electronic and thermal Energies -848.510962 Eh
Sum of electronic and thermal Enthalpies -848.510018 Eh
Sum of electronic and thermal Free Energies -848.589733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0003 -0.0196 0.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5616 -119.5223 -107.3214 35.7493 0.0268 0.0090

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