GENERAL INFO

Title: 000143638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 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: -931.886254213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1413 -0.5124 2.8510 3.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7583 -119.9252 -139.8062 -6.7794 12.9036 -0.5864

JOB |

Energies

Energy Value Units
SCF Done: -931.886226350 Eh
Zero-point correction 0.506772 Eh
Thermal correction to Energy 0.535023 Eh
Thermal correction to Enthalpy 0.535967 Eh
Thermal correction to Gibbs Free Energy 0.442187 Eh
Sum of electronic and zero-point Energies -931.379455 Eh
Sum of electronic and thermal Energies -931.351204 Eh
Sum of electronic and thermal Enthalpies -931.350260 Eh
Sum of electronic and thermal Free Energies -931.444039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1005 0.5766 2.8546 3.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2896 -120.3569 -140.2186 -7.6973 -13.0905 -0.2397

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