GENERAL INFO

Title: 000096075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 2 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: -1315.26293852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5585 -0.1650 1.1684 2.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8852 -83.7229 -79.4849 2.4940 2.5027 -3.5684

JOB |

Energies

Energy Value Units
SCF Done: -1315.26290720 Eh
Zero-point correction 0.104511 Eh
Thermal correction to Energy 0.114497 Eh
Thermal correction to Enthalpy 0.115441 Eh
Thermal correction to Gibbs Free Energy 0.067634 Eh
Sum of electronic and zero-point Energies -1315.158397 Eh
Sum of electronic and thermal Energies -1315.148411 Eh
Sum of electronic and thermal Enthalpies -1315.147466 Eh
Sum of electronic and thermal Free Energies -1315.195273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5113 -0.0014 1.2777 2.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4875 -86.2644 -77.2607 -0.0828 2.4344 -0.0213

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