GENERAL INFO

Title: 000094236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 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: -856.804974715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3872 -0.4212 -1.8790 1.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7364 -121.6449 -132.7498 -1.8227 -13.9732 -7.1729

JOB |

Energies

Energy Value Units
SCF Done: -856.804986187 Eh
Zero-point correction 0.505058 Eh
Thermal correction to Energy 0.532327 Eh
Thermal correction to Enthalpy 0.533272 Eh
Thermal correction to Gibbs Free Energy 0.440873 Eh
Sum of electronic and zero-point Energies -856.299928 Eh
Sum of electronic and thermal Energies -856.272659 Eh
Sum of electronic and thermal Enthalpies -856.271715 Eh
Sum of electronic and thermal Free Energies -856.364113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3792 -0.4224 -1.8804 1.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6775 -121.6427 -132.9473 -1.8120 -14.1602 -7.1559

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