GENERAL INFO

Title: 000041961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -932.831242431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0152 -0.6409 0.1917 0.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6629 -135.9607 -137.7238 3.1356 -0.7724 3.7206

JOB |

Energies

Energy Value Units
SCF Done: -932.831243209 Eh
Zero-point correction 0.518632 Eh
Thermal correction to Energy 0.544270 Eh
Thermal correction to Enthalpy 0.545214 Eh
Thermal correction to Gibbs Free Energy 0.458388 Eh
Sum of electronic and zero-point Energies -932.312611 Eh
Sum of electronic and thermal Energies -932.286973 Eh
Sum of electronic and thermal Enthalpies -932.286029 Eh
Sum of electronic and thermal Free Energies -932.372855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0213 0.6636 -0.0846 0.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7084 -137.1619 -136.4779 -3.1325 0.2715 3.8281

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