GENERAL INFO

Title: 000171489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -1002.28189868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0630 -2.3579 -0.1120 2.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5493 -131.2712 -136.9068 -17.5843 -3.2025 -3.8631

JOB |

Energies

Energy Value Units
SCF Done: -1002.28188859 Eh
Zero-point correction 0.424822 Eh
Thermal correction to Energy 0.450498 Eh
Thermal correction to Enthalpy 0.451442 Eh
Thermal correction to Gibbs Free Energy 0.364121 Eh
Sum of electronic and zero-point Energies -1001.857067 Eh
Sum of electronic and thermal Energies -1001.831391 Eh
Sum of electronic and thermal Enthalpies -1001.830446 Eh
Sum of electronic and thermal Free Energies -1001.917768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0543 2.3607 0.0207 2.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5107 -131.5753 -136.5302 18.4095 2.4976 -3.5838

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