GENERAL INFO

Title: 000238747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Cl3N4
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: -1983.43187014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9278 -1.1431 -0.0406 1.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6482 -97.6354 -123.1067 -8.8652 -0.6927 0.5988

JOB |

Energies

Energy Value Units
SCF Done: -1983.43185354 Eh
Zero-point correction 0.159327 Eh
Thermal correction to Energy 0.174646 Eh
Thermal correction to Enthalpy 0.175590 Eh
Thermal correction to Gibbs Free Energy 0.114703 Eh
Sum of electronic and zero-point Energies -1983.272527 Eh
Sum of electronic and thermal Energies -1983.257208 Eh
Sum of electronic and thermal Enthalpies -1983.256264 Eh
Sum of electronic and thermal Free Energies -1983.317151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8687 1.1894 0.0206 1.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9172 -96.4898 -123.1122 6.5770 0.0428 0.0244

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