GENERAL INFO

Title: 000275820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16N4O4
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: -1365.92389251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3690 -0.0258 1.4780 9.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.0953 -156.4786 -176.8184 0.0765 -5.3858 0.3353

JOB |

Energies

Energy Value Units
SCF Done: -1365.92389717 Eh
Zero-point correction 0.338064 Eh
Thermal correction to Energy 0.362197 Eh
Thermal correction to Enthalpy 0.363141 Eh
Thermal correction to Gibbs Free Energy 0.281421 Eh
Sum of electronic and zero-point Energies -1365.585833 Eh
Sum of electronic and thermal Energies -1365.561700 Eh
Sum of electronic and thermal Enthalpies -1365.560756 Eh
Sum of electronic and thermal Free Energies -1365.642476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3610 -0.0013 -1.5283 9.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.8522 -156.4731 -176.8344 0.0170 -5.3180 -0.0387

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