GENERAL INFO

Title: 000152749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 3
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: -664.144551594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7974 2.2667 0.2059 5.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9279 -86.3367 -96.4596 -1.3219 -0.2573 1.2649

JOB |

Energies

Energy Value Units
SCF Done: -664.144551752 Eh
Zero-point correction 0.188400 Eh
Thermal correction to Energy 0.199920 Eh
Thermal correction to Enthalpy 0.200865 Eh
Thermal correction to Gibbs Free Energy 0.149395 Eh
Sum of electronic and zero-point Energies -663.956152 Eh
Sum of electronic and thermal Energies -663.944631 Eh
Sum of electronic and thermal Enthalpies -663.943687 Eh
Sum of electronic and thermal Free Energies -663.995157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8016 2.2597 -0.1832 5.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8779 -86.3325 -96.4736 1.3144 -0.2793 -1.2026

Report data Creative Commons License
This HTML file Creative Commons License