GENERAL INFO

Title: 000254700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H2Cl3N3
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: -1773.47958152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5040 -1.2680 0.0004 1.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4943 -87.2590 -89.1162 -8.7767 0.0014 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1773.47962391 Eh
Zero-point correction 0.074029 Eh
Thermal correction to Energy 0.083889 Eh
Thermal correction to Enthalpy 0.084833 Eh
Thermal correction to Gibbs Free Energy 0.037105 Eh
Sum of electronic and zero-point Energies -1773.405595 Eh
Sum of electronic and thermal Energies -1773.395735 Eh
Sum of electronic and thermal Enthalpies -1773.394791 Eh
Sum of electronic and thermal Free Energies -1773.442519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5637 1.2427 0.0004 1.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6088 -88.4126 -89.1161 -9.2795 -0.0014 -0.0003

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