GENERAL INFO

Title: 000027428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 5 N 3
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: -2694.62300517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0973 -3.7174 -0.1832 3.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8901 -110.5183 -114.2992 3.2367 0.0559 -0.1094

JOB |

Energies

Energy Value Units
SCF Done: -2694.62302886 Eh
Zero-point correction 0.097010 Eh
Thermal correction to Energy 0.112044 Eh
Thermal correction to Enthalpy 0.112988 Eh
Thermal correction to Gibbs Free Energy 0.050273 Eh
Sum of electronic and zero-point Energies -2694.526019 Eh
Sum of electronic and thermal Energies -2694.510985 Eh
Sum of electronic and thermal Enthalpies -2694.510041 Eh
Sum of electronic and thermal Free Energies -2694.572756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8527 3.7804 -0.1998 3.8805

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0850 -107.0577 -114.2903 3.2892 -0.0622 -0.0883

Report data Creative Commons License
This HTML file Creative Commons License