GENERAL INFO

Title: 000246015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5Cl3N2
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: -1720.59783599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4588 0.0212 -0.2102 3.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0349 -89.0362 -83.3981 -2.2475 -0.2079 0.5233

JOB |

Energies

Energy Value Units
SCF Done: -1720.59785958 Eh
Zero-point correction 0.101166 Eh
Thermal correction to Energy 0.112132 Eh
Thermal correction to Enthalpy 0.113076 Eh
Thermal correction to Gibbs Free Energy 0.062596 Eh
Sum of electronic and zero-point Energies -1720.496693 Eh
Sum of electronic and thermal Energies -1720.485728 Eh
Sum of electronic and thermal Enthalpies -1720.484783 Eh
Sum of electronic and thermal Free Energies -1720.535264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5986 2.2872 -0.1567 3.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2293 -83.9298 -83.3714 -2.8597 0.2040 0.4119

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