GENERAL INFO

Title: 000127815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1003.20468940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8685 1.9535 -1.1693 3.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7813 -133.7878 -135.2611 -1.4631 15.5166 -0.0099

JOB |

Energies

Energy Value Units
SCF Done: -1003.20469607 Eh
Zero-point correction 0.436315 Eh
Thermal correction to Energy 0.458428 Eh
Thermal correction to Enthalpy 0.459372 Eh
Thermal correction to Gibbs Free Energy 0.387688 Eh
Sum of electronic and zero-point Energies -1002.768381 Eh
Sum of electronic and thermal Energies -1002.746268 Eh
Sum of electronic and thermal Enthalpies -1002.745324 Eh
Sum of electronic and thermal Free Energies -1002.817008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8952 1.9352 -1.1333 3.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2920 -133.8578 -134.6695 -1.2358 15.0048 0.0075

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