GENERAL INFO

Title: 000233569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22O6
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: -1377.37929095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1132 0.7734 -0.1384 0.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5106 -170.6072 -174.9948 5.7973 21.9146 4.8847

JOB |

Energies

Energy Value Units
SCF Done: -1377.37931829 Eh
Zero-point correction 0.403078 Eh
Thermal correction to Energy 0.430936 Eh
Thermal correction to Enthalpy 0.431880 Eh
Thermal correction to Gibbs Free Energy 0.339819 Eh
Sum of electronic and zero-point Energies -1376.976241 Eh
Sum of electronic and thermal Energies -1376.948382 Eh
Sum of electronic and thermal Enthalpies -1376.947438 Eh
Sum of electronic and thermal Free Energies -1377.039499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0152 -0.7813 0.1381 0.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9838 -171.6283 -174.4841 -0.5022 -22.8226 1.2518

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