GENERAL INFO

Title: 000219736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H5Cl3N4
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: -2020.24291733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4466 2.3761 0.3171 2.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6394 -119.1992 -124.9194 5.1220 0.9548 0.4116

JOB |

Energies

Energy Value Units
SCF Done: -2020.24293645 Eh
Zero-point correction 0.141927 Eh
Thermal correction to Energy 0.156417 Eh
Thermal correction to Enthalpy 0.157361 Eh
Thermal correction to Gibbs Free Energy 0.098247 Eh
Sum of electronic and zero-point Energies -2020.101009 Eh
Sum of electronic and thermal Energies -2020.086520 Eh
Sum of electronic and thermal Enthalpies -2020.085576 Eh
Sum of electronic and thermal Free Energies -2020.144689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4290 -2.4003 -0.0015 2.4383

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4738 -118.3447 -124.9253 -5.0141 -0.0584 -0.1660

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