GENERAL INFO

Title: 000012471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12746
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: -1665.34151030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4472 -0.0002 -0.0004 2.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6452 -78.4497 -81.8313 -0.0004 -0.0011 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1665.34151029 Eh
Zero-point correction 0.086616 Eh
Thermal correction to Energy 0.096241 Eh
Thermal correction to Enthalpy 0.097185 Eh
Thermal correction to Gibbs Free Energy 0.050747 Eh
Sum of electronic and zero-point Energies -1665.254895 Eh
Sum of electronic and thermal Energies -1665.245269 Eh
Sum of electronic and thermal Enthalpies -1665.244325 Eh
Sum of electronic and thermal Free Energies -1665.290763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4472 0.0000 -0.0004 2.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4488 -78.4497 -81.8313 0.0001 0.0007 -0.0001

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