GENERAL INFO

Title: 000016818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12159
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: -1003.26281354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9851 3.2885 -2.6499 5.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0244 -140.9238 -136.7047 3.5844 3.4052 0.5498

JOB |

Energies

Energy Value Units
SCF Done: -1003.26271281 Eh
Zero-point correction 0.438551 Eh
Thermal correction to Energy 0.459962 Eh
Thermal correction to Enthalpy 0.460906 Eh
Thermal correction to Gibbs Free Energy 0.391038 Eh
Sum of electronic and zero-point Energies -1002.824162 Eh
Sum of electronic and thermal Energies -1002.802751 Eh
Sum of electronic and thermal Enthalpies -1002.801807 Eh
Sum of electronic and thermal Free Energies -1002.871675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0174 3.3795 2.4811 5.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9698 -140.8575 -136.6615 -3.3440 3.7635 -0.2936

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