GENERAL INFO

Title: 000266356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18N6O4
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: -1552.75228419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -3.1045 -0.0208 3.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6297 -202.9281 -203.2314 -0.0026 1.3205 0.0125

JOB |

Energies

Energy Value Units
SCF Done: -1552.75228696 Eh
Zero-point correction 0.381281 Eh
Thermal correction to Energy 0.410158 Eh
Thermal correction to Enthalpy 0.411102 Eh
Thermal correction to Gibbs Free Energy 0.316370 Eh
Sum of electronic and zero-point Energies -1552.371006 Eh
Sum of electronic and thermal Energies -1552.342129 Eh
Sum of electronic and thermal Enthalpies -1552.341185 Eh
Sum of electronic and thermal Free Energies -1552.435917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -3.1044 0.0031 3.1044

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5687 -201.3679 -203.2919 0.0005 0.2811 -0.0072

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