GENERAL INFO

Title: 000015868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 O 3
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: -930.722596262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0845 -0.8925 -0.3418 2.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9170 -137.5735 -130.0440 -11.1183 4.3179 2.0921

JOB |

Energies

Energy Value Units
SCF Done: -930.722587528 Eh
Zero-point correction 0.488198 Eh
Thermal correction to Energy 0.514615 Eh
Thermal correction to Enthalpy 0.515559 Eh
Thermal correction to Gibbs Free Energy 0.426031 Eh
Sum of electronic and zero-point Energies -930.234389 Eh
Sum of electronic and thermal Energies -930.207973 Eh
Sum of electronic and thermal Enthalpies -930.207029 Eh
Sum of electronic and thermal Free Energies -930.296557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0989 0.8538 -0.3519 2.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8794 -138.0494 -129.9272 -11.4140 -3.9584 -1.9089

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