GENERAL INFO

Title: 000088973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 2 N 1
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: -1320.11925419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2065 -1.9889 0.0003 2.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4723 -77.8915 -85.5527 11.6737 0.0005 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1320.11923018 Eh
Zero-point correction 0.113630 Eh
Thermal correction to Energy 0.123051 Eh
Thermal correction to Enthalpy 0.123996 Eh
Thermal correction to Gibbs Free Energy 0.077929 Eh
Sum of electronic and zero-point Energies -1320.005600 Eh
Sum of electronic and thermal Energies -1319.996179 Eh
Sum of electronic and thermal Enthalpies -1319.995235 Eh
Sum of electronic and thermal Free Energies -1320.041302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7675 1.5126 0.0003 2.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3969 -71.0174 -85.5517 9.2421 -0.0005 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License