GENERAL INFO

Title: 000065047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 O 7
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: -1448.94885203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -3.8265 -5.1394 6.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4695 -150.8954 -184.5187 0.0679 0.3364 -18.6146

JOB |

Energies

Energy Value Units
SCF Done: -1448.94877632 Eh
Zero-point correction 0.339339 Eh
Thermal correction to Energy 0.366043 Eh
Thermal correction to Enthalpy 0.366987 Eh
Thermal correction to Gibbs Free Energy 0.278826 Eh
Sum of electronic and zero-point Energies -1448.609438 Eh
Sum of electronic and thermal Energies -1448.582733 Eh
Sum of electronic and thermal Enthalpies -1448.581789 Eh
Sum of electronic and thermal Free Energies -1448.669950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 -3.4296 -5.4128 6.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4705 -148.7343 -187.3004 0.0451 0.3551 -16.2893

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