GENERAL INFO

Title: 000007506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -340.052649334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5967 -0.0009 -0.0008 1.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7340 -36.2583 -47.4316 0.0036 0.0028 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -340.052649335 Eh
Zero-point correction 0.085193 Eh
Thermal correction to Energy 0.091325 Eh
Thermal correction to Enthalpy 0.092269 Eh
Thermal correction to Gibbs Free Energy 0.054798 Eh
Sum of electronic and zero-point Energies -339.967456 Eh
Sum of electronic and thermal Energies -339.961325 Eh
Sum of electronic and thermal Enthalpies -339.960381 Eh
Sum of electronic and thermal Free Energies -339.997851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5967 -0.0007 0.0008 1.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8768 -36.2583 -47.4316 0.0006 0.0029 0.0000

Report data Creative Commons License
This HTML file Creative Commons License