GENERAL INFO

Title: 000247982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H22N6O
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: -1558.01899252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1420 -1.3634 0.8780 1.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9974 -210.4092 -203.4857 -0.0297 -0.7895 -12.0066

JOB |

Energies

Energy Value Units
SCF Done: -1558.01894815 Eh
Zero-point correction 0.448344 Eh
Thermal correction to Energy 0.477916 Eh
Thermal correction to Enthalpy 0.478860 Eh
Thermal correction to Gibbs Free Energy 0.384209 Eh
Sum of electronic and zero-point Energies -1557.570604 Eh
Sum of electronic and thermal Energies -1557.541032 Eh
Sum of electronic and thermal Enthalpies -1557.540088 Eh
Sum of electronic and thermal Free Energies -1557.634739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1441 1.4823 0.6546 1.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9906 -194.5750 -219.3165 -0.5063 -0.1942 1.7796

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