GENERAL INFO

Title: 000274199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H16O8
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: -1524.05108859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5935 1.6974 -11.1193 11.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5777 -152.4196 -205.7176 -8.4967 9.4327 -2.2941

JOB |

Energies

Energy Value Units
SCF Done: -1524.05109044 Eh
Zero-point correction 0.344265 Eh
Thermal correction to Energy 0.371778 Eh
Thermal correction to Enthalpy 0.372722 Eh
Thermal correction to Gibbs Free Energy 0.283946 Eh
Sum of electronic and zero-point Energies -1523.706826 Eh
Sum of electronic and thermal Energies -1523.679312 Eh
Sum of electronic and thermal Enthalpies -1523.678368 Eh
Sum of electronic and thermal Free Energies -1523.767145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8325 -0.1109 -11.3289 11.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2407 -152.1372 -200.8581 -4.5086 -12.7524 13.8822

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