GENERAL INFO

Title: 000072499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 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: -1228.22458355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8911 3.2645 1.4504 4.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9518 -170.6908 -169.0705 15.1726 2.9323 0.7899

JOB |

Energies

Energy Value Units
SCF Done: -1228.22458498 Eh
Zero-point correction 0.414081 Eh
Thermal correction to Energy 0.440960 Eh
Thermal correction to Enthalpy 0.441904 Eh
Thermal correction to Gibbs Free Energy 0.357402 Eh
Sum of electronic and zero-point Energies -1227.810503 Eh
Sum of electronic and thermal Energies -1227.783625 Eh
Sum of electronic and thermal Enthalpies -1227.782681 Eh
Sum of electronic and thermal Free Energies -1227.867183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8978 3.2504 1.4688 4.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8344 -170.8362 -168.8474 15.6714 3.4911 0.9780

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