GENERAL INFO

Title: 000241845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7Cl2N3
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: -1316.53814317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4137 0.0000 -0.3165 1.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4962 -88.2158 -79.0646 0.0003 -2.1245 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1316.53814153 Eh
Zero-point correction 0.128108 Eh
Thermal correction to Energy 0.139109 Eh
Thermal correction to Enthalpy 0.140053 Eh
Thermal correction to Gibbs Free Energy 0.090572 Eh
Sum of electronic and zero-point Energies -1316.410033 Eh
Sum of electronic and thermal Energies -1316.399033 Eh
Sum of electronic and thermal Enthalpies -1316.398089 Eh
Sum of electronic and thermal Free Energies -1316.447569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4158 -0.0021 0.3071 1.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9172 -88.2157 -79.0744 0.0423 -2.0948 -0.0030

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