GENERAL INFO

Title: 000016852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2
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: -342.436369571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0688 1.8237 0.8295 5.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6724 -49.1206 -46.7113 -2.0994 -5.2798 3.2293

JOB |

Energies

Energy Value Units
SCF Done: -342.436372907 Eh
Zero-point correction 0.129772 Eh
Thermal correction to Energy 0.137206 Eh
Thermal correction to Enthalpy 0.138150 Eh
Thermal correction to Gibbs Free Energy 0.097613 Eh
Sum of electronic and zero-point Energies -342.306601 Eh
Sum of electronic and thermal Energies -342.299167 Eh
Sum of electronic and thermal Enthalpies -342.298223 Eh
Sum of electronic and thermal Free Energies -342.338760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9295 -2.1484 0.8892 5.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5844 -49.7799 -46.5792 -2.7821 5.6222 -2.7619

Report data Creative Commons License
This HTML file Creative Commons License