GENERAL INFO

Title: 000249015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5Cl3N2
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: -1872.82526131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3313 0.0000 0.0000 2.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2957 -106.6954 -108.5548 -0.0003 0.0000 -0.3460

JOB |

Energies

Energy Value Units
SCF Done: -1872.82527625 Eh
Zero-point correction 0.125193 Eh
Thermal correction to Energy 0.137901 Eh
Thermal correction to Enthalpy 0.138846 Eh
Thermal correction to Gibbs Free Energy 0.084105 Eh
Sum of electronic and zero-point Energies -1872.700083 Eh
Sum of electronic and thermal Energies -1872.687375 Eh
Sum of electronic and thermal Enthalpies -1872.686431 Eh
Sum of electronic and thermal Free Energies -1872.741172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3311 0.0000 0.0000 2.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8306 -106.6328 -108.6174 0.0000 -0.0001 -0.0078

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