GENERAL INFO

Title: 000185852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 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: -1153.10691456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4667 0.2368 1.0526 1.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4501 -151.0407 -143.0504 1.9815 -1.9708 -3.7243

JOB |

Energies

Energy Value Units
SCF Done: -1153.10684396 Eh
Zero-point correction 0.413314 Eh
Thermal correction to Energy 0.437420 Eh
Thermal correction to Enthalpy 0.438365 Eh
Thermal correction to Gibbs Free Energy 0.356180 Eh
Sum of electronic and zero-point Energies -1152.693530 Eh
Sum of electronic and thermal Energies -1152.669423 Eh
Sum of electronic and thermal Enthalpies -1152.668479 Eh
Sum of electronic and thermal Free Energies -1152.750664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5367 0.7825 -0.6945 1.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5514 -142.3556 -152.3974 -2.9164 -0.7863 -1.0952

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