GENERAL INFO

Title: 000085748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 2
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: -966.169874619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4969 2.7559 -2.6604 3.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4013 -134.7196 -136.1805 15.9549 2.4128 5.4765

JOB |

Energies

Energy Value Units
SCF Done: -966.169891035 Eh
Zero-point correction 0.438535 Eh
Thermal correction to Energy 0.460482 Eh
Thermal correction to Enthalpy 0.461427 Eh
Thermal correction to Gibbs Free Energy 0.388692 Eh
Sum of electronic and zero-point Energies -965.731356 Eh
Sum of electronic and thermal Energies -965.709409 Eh
Sum of electronic and thermal Enthalpies -965.708464 Eh
Sum of electronic and thermal Free Energies -965.781199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3987 2.7693 2.6630 3.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8657 -135.5210 -135.8379 -17.0852 1.3845 -5.6939

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