GENERAL INFO

Title: 000016659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 2 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: -1336.14303048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4016 0.0000 0.0000 4.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0981 -84.4246 -83.7347 -0.0006 -0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1336.14303049 Eh
Zero-point correction 0.101124 Eh
Thermal correction to Energy 0.110451 Eh
Thermal correction to Enthalpy 0.111395 Eh
Thermal correction to Gibbs Free Energy 0.065402 Eh
Sum of electronic and zero-point Energies -1336.041907 Eh
Sum of electronic and thermal Energies -1336.032580 Eh
Sum of electronic and thermal Enthalpies -1336.031635 Eh
Sum of electronic and thermal Free Energies -1336.077629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4016 0.0001 0.0000 4.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6059 -84.4246 -83.7347 -0.0004 0.0002 0.0002

Report data Creative Commons License
This HTML file Creative Commons License