GENERAL INFO

Title: 000031777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 1
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: -852.975518137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7583 -0.1562 2.2863 5.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5502 -121.1683 -129.9631 1.9293 -13.1554 0.4756

JOB |

Energies

Energy Value Units
SCF Done: -852.975513060 Eh
Zero-point correction 0.429620 Eh
Thermal correction to Energy 0.449593 Eh
Thermal correction to Enthalpy 0.450538 Eh
Thermal correction to Gibbs Free Energy 0.382893 Eh
Sum of electronic and zero-point Energies -852.545893 Eh
Sum of electronic and thermal Energies -852.525920 Eh
Sum of electronic and thermal Enthalpies -852.524975 Eh
Sum of electronic and thermal Free Energies -852.592620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7398 -0.1591 2.3243 5.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9899 -121.1826 -130.2243 2.1159 -13.6268 0.5580

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