GENERAL INFO

Title: 000205863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O3
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: -1003.26199012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4558 0.9162 -0.9891 3.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6281 -130.8772 -136.8599 7.0191 21.2096 1.7815

JOB |

Energies

Energy Value Units
SCF Done: -1003.26197840 Eh
Zero-point correction 0.437946 Eh
Thermal correction to Energy 0.459963 Eh
Thermal correction to Enthalpy 0.460907 Eh
Thermal correction to Gibbs Free Energy 0.388234 Eh
Sum of electronic and zero-point Energies -1002.824032 Eh
Sum of electronic and thermal Energies -1002.802016 Eh
Sum of electronic and thermal Enthalpies -1002.801071 Eh
Sum of electronic and thermal Free Energies -1002.873745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4617 0.9019 -0.9822 3.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7744 -130.7930 -137.1930 7.5176 21.4833 1.5451

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