GENERAL INFO

Title: 000241803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22O4
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: -1227.04795171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8506 -0.9898 3.8218 5.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7632 -138.9838 -172.8284 26.9326 -3.4661 -2.5748

JOB |

Energies

Energy Value Units
SCF Done: -1227.04790927 Eh
Zero-point correction 0.395573 Eh
Thermal correction to Energy 0.420121 Eh
Thermal correction to Enthalpy 0.421065 Eh
Thermal correction to Gibbs Free Energy 0.339151 Eh
Sum of electronic and zero-point Energies -1226.652336 Eh
Sum of electronic and thermal Energies -1226.627788 Eh
Sum of electronic and thermal Enthalpies -1226.626844 Eh
Sum of electronic and thermal Free Energies -1226.708758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5600 0.8083 -4.1338 5.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6468 -164.5742 -168.0492 -17.0507 17.5229 -6.5290

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