GENERAL INFO

Title: 000087676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 3 N 1
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: -1665.33789403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3287 -3.6196 -0.0001 3.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8891 -65.6992 -81.8685 3.8737 0.0001 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1665.33787838 Eh
Zero-point correction 0.086625 Eh
Thermal correction to Energy 0.096278 Eh
Thermal correction to Enthalpy 0.097222 Eh
Thermal correction to Gibbs Free Energy 0.050813 Eh
Sum of electronic and zero-point Energies -1665.251253 Eh
Sum of electronic and thermal Energies -1665.241600 Eh
Sum of electronic and thermal Enthalpies -1665.240656 Eh
Sum of electronic and thermal Free Energies -1665.287066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0479 3.6340 0.0001 3.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3983 -63.7554 -81.8687 -2.0947 0.0000 0.0005

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