GENERAL INFO

Title: 000276836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H16O6
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: -1373.70952210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0238 -0.9533 1.5213 2.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2733 -175.6000 -179.6135 16.6626 18.7806 -5.9825

JOB |

Energies

Energy Value Units
SCF Done: -1373.70952196 Eh
Zero-point correction 0.333920 Eh
Thermal correction to Energy 0.360306 Eh
Thermal correction to Enthalpy 0.361250 Eh
Thermal correction to Gibbs Free Energy 0.275217 Eh
Sum of electronic and zero-point Energies -1373.375602 Eh
Sum of electronic and thermal Energies -1373.349216 Eh
Sum of electronic and thermal Enthalpies -1373.348272 Eh
Sum of electronic and thermal Free Energies -1373.434305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0567 1.7617 0.2265 2.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4412 -172.3222 -182.4336 -5.1962 -26.3348 -2.9626

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