GENERAL INFO

Title: 000000013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 3
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: -1610.04088435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9200 1.2955 -0.0003 1.5889

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0931 -65.8872 -74.5341 -0.4672 0.0000 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1610.04087483 Eh
Zero-point correction 0.069832 Eh
Thermal correction to Energy 0.078020 Eh
Thermal correction to Enthalpy 0.078964 Eh
Thermal correction to Gibbs Free Energy 0.035387 Eh
Sum of electronic and zero-point Energies -1609.971042 Eh
Sum of electronic and thermal Energies -1609.962855 Eh
Sum of electronic and thermal Enthalpies -1609.961911 Eh
Sum of electronic and thermal Free Energies -1610.005488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8975 -1.3110 0.0000 1.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8415 -65.4327 -74.5339 -0.6020 0.0000 -0.0004

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