GENERAL INFO

Title: 000133923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 N 4 O 6
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: -1597.33657566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2334 -0.3015 0.4107 0.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2804 -210.2030 -192.6969 26.4688 3.4705 6.9993

JOB |

Energies

Energy Value Units
SCF Done: -1597.33657459 Eh
Zero-point correction 0.448084 Eh
Thermal correction to Energy 0.479877 Eh
Thermal correction to Enthalpy 0.480821 Eh
Thermal correction to Gibbs Free Energy 0.379054 Eh
Sum of electronic and zero-point Energies -1596.888490 Eh
Sum of electronic and thermal Energies -1596.856698 Eh
Sum of electronic and thermal Enthalpies -1596.855753 Eh
Sum of electronic and thermal Free Energies -1596.957521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1970 -0.2713 -0.4490 0.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2895 -212.5527 -194.3762 -23.9345 1.7144 -9.5896

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