GENERAL INFO

Title: 000243422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147707
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: -1872.81051247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4679 1.3003 -0.0006 3.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9944 -114.4700 -98.4995 1.3827 -0.0008 0.0089

JOB |

Energies

Energy Value Units
SCF Done: -1872.81052662 Eh
Zero-point correction 0.124476 Eh
Thermal correction to Energy 0.136523 Eh
Thermal correction to Enthalpy 0.137467 Eh
Thermal correction to Gibbs Free Energy 0.084285 Eh
Sum of electronic and zero-point Energies -1872.686051 Eh
Sum of electronic and thermal Energies -1872.674003 Eh
Sum of electronic and thermal Enthalpies -1872.673059 Eh
Sum of electronic and thermal Free Energies -1872.726242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5115 -1.1779 0.0006 3.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7102 -114.7491 -98.4996 -1.7190 0.0006 0.0089

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