GENERAL INFO

Title: 000123215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91495
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: -1665.30901015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1918 1.7116 0.0028 4.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3400 -75.4207 -81.1107 -0.4707 -0.0101 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -1665.30901004 Eh
Zero-point correction 0.085385 Eh
Thermal correction to Energy 0.093905 Eh
Thermal correction to Enthalpy 0.094849 Eh
Thermal correction to Gibbs Free Energy 0.050728 Eh
Sum of electronic and zero-point Energies -1665.223625 Eh
Sum of electronic and thermal Energies -1665.215105 Eh
Sum of electronic and thermal Enthalpies -1665.214161 Eh
Sum of electronic and thermal Free Energies -1665.258283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1806 -1.7388 -0.0017 4.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9384 -75.4885 -81.1107 -1.5262 0.0029 -0.0007

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