GENERAL INFO

Title: 000216332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H17N5O2
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: -1499.42364417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.1912 -0.9768 0.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.9119 -251.4301 -199.0805 4.5891 12.1861 2.9401

JOB |

Energies

Energy Value Units
SCF Done: -1499.42364762 Eh
Zero-point correction 0.379847 Eh
Thermal correction to Energy 0.408431 Eh
Thermal correction to Enthalpy 0.409375 Eh
Thermal correction to Gibbs Free Energy 0.316089 Eh
Sum of electronic and zero-point Energies -1499.043801 Eh
Sum of electronic and thermal Energies -1499.015217 Eh
Sum of electronic and thermal Enthalpies -1499.014272 Eh
Sum of electronic and thermal Free Energies -1499.107558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0376 -0.4078 0.9069 0.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.2221 -250.1980 -200.0035 -2.0417 -11.3811 -9.4678

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