GENERAL INFO

Title: 000070594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 18 N 4
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: -1218.89557266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6422 -4.7726 2.3098 5.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1654 -169.0374 -175.5817 -5.0929 0.7340 -1.7105

JOB |

Energies

Energy Value Units
SCF Done: -1218.89552504 Eh
Zero-point correction 0.366837 Eh
Thermal correction to Energy 0.390114 Eh
Thermal correction to Enthalpy 0.391058 Eh
Thermal correction to Gibbs Free Energy 0.310796 Eh
Sum of electronic and zero-point Energies -1218.528688 Eh
Sum of electronic and thermal Energies -1218.505411 Eh
Sum of electronic and thermal Enthalpies -1218.504467 Eh
Sum of electronic and thermal Free Energies -1218.584729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7880 5.1211 1.2941 5.3405

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4273 -168.7387 -175.7029 -6.1480 -0.3785 0.8922

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