GENERAL INFO

Title: 000232850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N4
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: -872.808063800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3647 6.8688 -0.6627 7.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4765 -135.2334 -107.2330 7.1586 -8.5678 -0.0171

JOB |

Energies

Energy Value Units
SCF Done: -872.808166171 Eh
Zero-point correction 0.249333 Eh
Thermal correction to Energy 0.264825 Eh
Thermal correction to Enthalpy 0.265769 Eh
Thermal correction to Gibbs Free Energy 0.205174 Eh
Sum of electronic and zero-point Energies -872.558833 Eh
Sum of electronic and thermal Energies -872.543341 Eh
Sum of electronic and thermal Enthalpies -872.542397 Eh
Sum of electronic and thermal Free Energies -872.602993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1535 -6.5500 2.3814 7.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7888 -130.5058 -115.6930 10.4012 4.8440 10.1813

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