GENERAL INFO

Title: 000270506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H20N4O
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: -1371.29142349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0928 1.9829 -1.7559 8.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4116 -169.8681 -193.7141 -6.1915 7.8991 -3.9693

JOB |

Energies

Energy Value Units
SCF Done: -1371.29141269 Eh
Zero-point correction 0.404076 Eh
Thermal correction to Energy 0.430275 Eh
Thermal correction to Enthalpy 0.431219 Eh
Thermal correction to Gibbs Free Energy 0.344901 Eh
Sum of electronic and zero-point Energies -1370.887337 Eh
Sum of electronic and thermal Energies -1370.861138 Eh
Sum of electronic and thermal Enthalpies -1370.860194 Eh
Sum of electronic and thermal Free Energies -1370.946512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1419 1.8287 1.6960 8.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7096 -170.3558 -193.9084 6.1331 7.7368 3.7364

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