GENERAL INFO

Title: 000199307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -665.350967804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5221 3.3128 0.0687 3.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8792 -79.6718 -97.6975 1.0291 0.3133 0.3530

JOB |

Energies

Energy Value Units
SCF Done: -665.350968365 Eh
Zero-point correction 0.210766 Eh
Thermal correction to Energy 0.223468 Eh
Thermal correction to Enthalpy 0.224413 Eh
Thermal correction to Gibbs Free Energy 0.171150 Eh
Sum of electronic and zero-point Energies -665.140202 Eh
Sum of electronic and thermal Energies -665.127500 Eh
Sum of electronic and thermal Enthalpies -665.126556 Eh
Sum of electronic and thermal Free Energies -665.179818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5325 3.3087 0.0054 3.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9263 -80.0828 -97.7075 1.1903 0.0000 -0.0106

Report data Creative Commons License
This HTML file Creative Commons License