GENERAL INFO

Title: 000190954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 O 4
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: -1154.50910056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8143 -5.5912 -2.7477 9.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1848 -160.3138 -159.9653 -13.9027 -7.8215 -8.8516

JOB |

Energies

Energy Value Units
SCF Done: -1154.50923810 Eh
Zero-point correction 0.451316 Eh
Thermal correction to Energy 0.475944 Eh
Thermal correction to Enthalpy 0.476888 Eh
Thermal correction to Gibbs Free Energy 0.399863 Eh
Sum of electronic and zero-point Energies -1154.057922 Eh
Sum of electronic and thermal Energies -1154.033294 Eh
Sum of electronic and thermal Enthalpies -1154.032350 Eh
Sum of electronic and thermal Free Energies -1154.109375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8962 5.5452 -2.6034 9.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8702 -160.1665 -159.4715 -14.5462 7.8515 8.5856

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