GENERAL INFO

Title: 000255891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5Cl2N3O
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: -1390.46028158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0964 3.3558 -0.0002 6.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6844 -84.0230 -84.6867 8.6345 -0.0024 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1390.46028938 Eh
Zero-point correction 0.109958 Eh
Thermal correction to Energy 0.120150 Eh
Thermal correction to Enthalpy 0.121094 Eh
Thermal correction to Gibbs Free Energy 0.071865 Eh
Sum of electronic and zero-point Energies -1390.350331 Eh
Sum of electronic and thermal Energies -1390.340140 Eh
Sum of electronic and thermal Enthalpies -1390.339195 Eh
Sum of electronic and thermal Free Energies -1390.388424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9565 0.0393 -3.5588 6.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6406 -84.6864 -84.8482 0.0604 -5.6450 0.0044

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