GENERAL INFO

Title: 000249013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150135
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: -1872.81614269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0592 -0.0001 -0.0004 4.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3633 -116.3994 -98.4770 0.0002 -0.0009 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1872.81614269 Eh
Zero-point correction 0.124475 Eh
Thermal correction to Energy 0.136515 Eh
Thermal correction to Enthalpy 0.137459 Eh
Thermal correction to Gibbs Free Energy 0.084315 Eh
Sum of electronic and zero-point Energies -1872.691668 Eh
Sum of electronic and thermal Energies -1872.679628 Eh
Sum of electronic and thermal Enthalpies -1872.678684 Eh
Sum of electronic and thermal Free Energies -1872.731827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0592 0.0000 0.0004 4.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2237 -116.3994 -98.4770 0.0000 -0.0007 -0.0042

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