GENERAL INFO

Title: 000193345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -930.450194609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5989 0.3526 0.8064 1.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0729 -128.7878 -134.4699 -4.7730 -7.1240 0.2065

JOB |

Energies

Energy Value Units
SCF Done: -930.450170478 Eh
Zero-point correction 0.469553 Eh
Thermal correction to Energy 0.496203 Eh
Thermal correction to Enthalpy 0.497147 Eh
Thermal correction to Gibbs Free Energy 0.409341 Eh
Sum of electronic and zero-point Energies -929.980617 Eh
Sum of electronic and thermal Energies -929.953968 Eh
Sum of electronic and thermal Enthalpies -929.953024 Eh
Sum of electronic and thermal Free Energies -930.040830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4845 0.8168 -0.6790 1.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6525 -131.9102 -133.5420 6.6064 -6.2082 1.5146

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