GENERAL INFO

Title: 000158539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 O 1
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: -855.322156829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0089 -0.1340 1.2365 1.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3910 -130.9379 -125.7502 1.6177 8.9422 2.6115

JOB |

Energies

Energy Value Units
SCF Done: -855.322143394 Eh
Zero-point correction 0.472577 Eh
Thermal correction to Energy 0.494246 Eh
Thermal correction to Enthalpy 0.495191 Eh
Thermal correction to Gibbs Free Energy 0.424785 Eh
Sum of electronic and zero-point Energies -854.849566 Eh
Sum of electronic and thermal Energies -854.827897 Eh
Sum of electronic and thermal Enthalpies -854.826953 Eh
Sum of electronic and thermal Free Energies -854.897359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0125 0.1363 1.2362 1.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4228 -130.9645 -125.7791 1.6300 -8.8298 -2.6028

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