GENERAL INFO

Title: 000038349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 3 N 2
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: -1796.74190967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4367 2.5541 1.4998 3.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5897 -89.8580 -97.1498 2.4949 6.3734 0.8046

JOB |

Energies

Energy Value Units
SCF Done: -1796.74192119 Eh
Zero-point correction 0.115516 Eh
Thermal correction to Energy 0.126949 Eh
Thermal correction to Enthalpy 0.127893 Eh
Thermal correction to Gibbs Free Energy 0.075714 Eh
Sum of electronic and zero-point Energies -1796.626405 Eh
Sum of electronic and thermal Energies -1796.614972 Eh
Sum of electronic and thermal Enthalpies -1796.614028 Eh
Sum of electronic and thermal Free Energies -1796.666207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5934 2.1065 1.8839 3.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4461 -91.2211 -96.4219 2.6199 7.2391 1.2038

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