GENERAL INFO

Title: 000027427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 3 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: -1775.87853721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2744 0.1240 -0.1354 3.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8448 -85.8204 -89.0277 0.2985 0.3516 0.0212

JOB |

Energies

Energy Value Units
SCF Done: -1775.87854577 Eh
Zero-point correction 0.114777 Eh
Thermal correction to Energy 0.126126 Eh
Thermal correction to Enthalpy 0.127070 Eh
Thermal correction to Gibbs Free Energy 0.074832 Eh
Sum of electronic and zero-point Energies -1775.763769 Eh
Sum of electronic and thermal Energies -1775.752420 Eh
Sum of electronic and thermal Enthalpies -1775.751476 Eh
Sum of electronic and thermal Free Energies -1775.803713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2755 0.0819 0.1418 3.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8188 -85.8125 -89.0252 -0.1308 0.4443 -0.0230

Report data Creative Commons License
This HTML file Creative Commons License