GENERAL INFO

Title: 000237012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5Cl3N2
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: -1720.61148163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6833 -0.0002 1.2991 2.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7498 -93.3242 -82.8755 0.0018 6.7596 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1720.61150253 Eh
Zero-point correction 0.101127 Eh
Thermal correction to Energy 0.111461 Eh
Thermal correction to Enthalpy 0.112405 Eh
Thermal correction to Gibbs Free Energy 0.062876 Eh
Sum of electronic and zero-point Energies -1720.510375 Eh
Sum of electronic and thermal Energies -1720.500042 Eh
Sum of electronic and thermal Enthalpies -1720.499098 Eh
Sum of electronic and thermal Free Energies -1720.548627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7582 -0.0001 1.1314 2.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3680 -93.3238 -81.8152 -0.0001 -6.5241 0.0000

Report data Creative Commons License
This HTML file Creative Commons License