GENERAL INFO

Title: 000257768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22N8O6
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: -1814.87430473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0184 -1.4137 0.7473 1.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-344.5237 -174.0175 -209.4196 -8.3001 -20.9735 -30.5371

JOB |

Energies

Energy Value Units
SCF Done: -1814.87435798 Eh
Zero-point correction 0.443749 Eh
Thermal correction to Energy 0.478777 Eh
Thermal correction to Enthalpy 0.479721 Eh
Thermal correction to Gibbs Free Energy 0.368374 Eh
Sum of electronic and zero-point Energies -1814.430609 Eh
Sum of electronic and thermal Energies -1814.395581 Eh
Sum of electronic and thermal Enthalpies -1814.394637 Eh
Sum of electronic and thermal Free Energies -1814.505984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0085 -1.5979 0.0667 1.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.5988 -156.2209 -225.0013 0.0654 -16.0160 0.0754

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