GENERAL INFO

Title: 000188366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -927.141774927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7920 1.5862 -0.4142 4.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7953 -125.5487 -130.7976 -7.7377 -14.5936 -0.5998

JOB |

Energies

Energy Value Units
SCF Done: -927.141810826 Eh
Zero-point correction 0.420156 Eh
Thermal correction to Energy 0.444796 Eh
Thermal correction to Enthalpy 0.445740 Eh
Thermal correction to Gibbs Free Energy 0.358298 Eh
Sum of electronic and zero-point Energies -926.721655 Eh
Sum of electronic and thermal Energies -926.697015 Eh
Sum of electronic and thermal Enthalpies -926.696070 Eh
Sum of electronic and thermal Free Energies -926.783513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7521 1.7071 -0.2723 4.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3888 -125.9311 -131.0567 -8.0223 -15.2809 -0.6235

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