GENERAL INFO

Title: 000024799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: -1005.91530479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5297 0.6165 -0.8611 3.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4393 -133.0065 -135.3367 8.2718 -1.0688 -0.9771

JOB |

Energies

Energy Value Units
SCF Done: -1005.91531048 Eh
Zero-point correction 0.492934 Eh
Thermal correction to Energy 0.520584 Eh
Thermal correction to Enthalpy 0.521528 Eh
Thermal correction to Gibbs Free Energy 0.430517 Eh
Sum of electronic and zero-point Energies -1005.422377 Eh
Sum of electronic and thermal Energies -1005.394726 Eh
Sum of electronic and thermal Enthalpies -1005.393782 Eh
Sum of electronic and thermal Free Energies -1005.484793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5506 -0.5807 -0.7987 3.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9416 -133.0444 -135.3187 8.5127 1.2585 1.1011

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