GENERAL INFO

Title: 000255554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156432
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: -1316.48512773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5803 1.9728 -0.0286 6.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2413 -82.5290 -77.2843 -3.9406 0.5118 0.6681

JOB |

Energies

Energy Value Units
SCF Done: -1316.48513559 Eh
Zero-point correction 0.126792 Eh
Thermal correction to Energy 0.137946 Eh
Thermal correction to Enthalpy 0.138890 Eh
Thermal correction to Gibbs Free Energy 0.088876 Eh
Sum of electronic and zero-point Energies -1316.358344 Eh
Sum of electronic and thermal Energies -1316.347189 Eh
Sum of electronic and thermal Enthalpies -1316.346245 Eh
Sum of electronic and thermal Free Energies -1316.396259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4120 -2.4172 0.4781 6.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4519 -80.1449 -77.8114 6.2088 -1.3798 1.5108

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