GENERAL INFO

Title: 000073114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44861
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: -932.870055851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1837 -1.5878 0.2747 3.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6581 -140.7673 -136.2311 -3.4399 -5.6534 1.4376

JOB |

Energies

Energy Value Units
SCF Done: -932.870002997 Eh
Zero-point correction 0.518594 Eh
Thermal correction to Energy 0.543705 Eh
Thermal correction to Enthalpy 0.544649 Eh
Thermal correction to Gibbs Free Energy 0.466257 Eh
Sum of electronic and zero-point Energies -932.351409 Eh
Sum of electronic and thermal Energies -932.326298 Eh
Sum of electronic and thermal Enthalpies -932.325354 Eh
Sum of electronic and thermal Free Energies -932.403746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0090 -1.9106 0.1632 3.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9791 -141.7124 -136.1696 3.4126 -6.8298 0.4514

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