GENERAL INFO

Title: 000226223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18O6
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: -1374.98991024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3218 -3.5064 5.4840 6.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8937 -150.1273 -180.9853 3.2907 13.0605 15.9412

JOB |

Energies

Energy Value Units
SCF Done: -1374.98989268 Eh
Zero-point correction 0.356648 Eh
Thermal correction to Energy 0.381861 Eh
Thermal correction to Enthalpy 0.382805 Eh
Thermal correction to Gibbs Free Energy 0.297310 Eh
Sum of electronic and zero-point Energies -1374.633244 Eh
Sum of electronic and thermal Energies -1374.608032 Eh
Sum of electronic and thermal Enthalpies -1374.607088 Eh
Sum of electronic and thermal Free Energies -1374.692583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1089 -3.4535 -5.5253 6.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5232 -150.4742 -179.5034 -2.6273 14.6978 -15.9179

Report data Creative Commons License
This HTML file Creative Commons License