GENERAL INFO

Title: 000265727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H14O6
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: -1372.57552188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6585 -1.7669 1.3451 4.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2156 -175.1059 -177.4636 -0.9989 49.0347 3.9853

JOB |

Energies

Energy Value Units
SCF Done: -1372.57554961 Eh
Zero-point correction 0.316590 Eh
Thermal correction to Energy 0.339841 Eh
Thermal correction to Enthalpy 0.340785 Eh
Thermal correction to Gibbs Free Energy 0.262744 Eh
Sum of electronic and zero-point Energies -1372.258960 Eh
Sum of electronic and thermal Energies -1372.235709 Eh
Sum of electronic and thermal Enthalpies -1372.234765 Eh
Sum of electronic and thermal Free Energies -1372.312805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6873 1.1718 -1.8293 4.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2732 -174.1227 -175.8807 -49.6019 3.1654 4.3373

Report data Creative Commons License
This HTML file Creative Commons License