GENERAL INFO

Title: 000261762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N4
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: -835.958795310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2796 -2.4877 0.0358 7.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6442 -103.6111 -123.4055 9.1264 1.6554 0.8164

JOB |

Energies

Energy Value Units
SCF Done: -835.958785126 Eh
Zero-point correction 0.264995 Eh
Thermal correction to Energy 0.281627 Eh
Thermal correction to Enthalpy 0.282571 Eh
Thermal correction to Gibbs Free Energy 0.219191 Eh
Sum of electronic and zero-point Energies -835.693790 Eh
Sum of electronic and thermal Energies -835.677158 Eh
Sum of electronic and thermal Enthalpies -835.676214 Eh
Sum of electronic and thermal Free Energies -835.739594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3108 2.3951 0.0254 7.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9363 -103.3812 -123.4678 10.0267 -0.0274 -0.0172

Report data Creative Commons License
This HTML file Creative Commons License