GENERAL INFO

Title: 000247949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H18N6
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: -1328.32095222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0098 0.0000 0.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6059 -195.8563 -159.5634 -0.0860 -42.3782 0.0710

JOB |

Energies

Energy Value Units
SCF Done: -1328.32095216 Eh
Zero-point correction 0.380097 Eh
Thermal correction to Energy 0.404463 Eh
Thermal correction to Enthalpy 0.405407 Eh
Thermal correction to Gibbs Free Energy 0.321628 Eh
Sum of electronic and zero-point Energies -1327.940855 Eh
Sum of electronic and thermal Energies -1327.916489 Eh
Sum of electronic and thermal Enthalpies -1327.915545 Eh
Sum of electronic and thermal Free Energies -1327.999325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0097 0.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6433 -159.5259 -195.8549 -42.3879 -0.0041 -0.0001

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