GENERAL INFO

Title: 000282106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24N2O4
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: -1337.59157349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3325 -3.4773 3.6646 5.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6267 -137.0543 -181.4990 8.1731 11.9815 10.5050

JOB |

Energies

Energy Value Units
SCF Done: -1337.59155027 Eh
Zero-point correction 0.426797 Eh
Thermal correction to Energy 0.455311 Eh
Thermal correction to Enthalpy 0.456255 Eh
Thermal correction to Gibbs Free Energy 0.362951 Eh
Sum of electronic and zero-point Energies -1337.164753 Eh
Sum of electronic and thermal Energies -1337.136239 Eh
Sum of electronic and thermal Enthalpies -1337.135295 Eh
Sum of electronic and thermal Free Energies -1337.228599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8920 -2.8532 -4.0857 5.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5596 -139.0375 -183.5564 -10.0867 11.3768 -2.1506

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