GENERAL INFO

Title: 000227655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O
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: -853.006971370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4071 -0.0293 -0.0687 4.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9895 -119.6419 -128.9504 4.2290 0.0066 -0.9350

JOB |

Energies

Energy Value Units
SCF Done: -853.007025700 Eh
Zero-point correction 0.427037 Eh
Thermal correction to Energy 0.448610 Eh
Thermal correction to Enthalpy 0.449554 Eh
Thermal correction to Gibbs Free Energy 0.378683 Eh
Sum of electronic and zero-point Energies -852.579989 Eh
Sum of electronic and thermal Energies -852.558415 Eh
Sum of electronic and thermal Enthalpies -852.557471 Eh
Sum of electronic and thermal Free Energies -852.628343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3966 -0.2375 0.1996 4.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8804 -120.0379 -129.0568 -5.4445 0.5844 0.4864

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