GENERAL INFO

Title: 000292998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5Cl4N
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: -2163.96859027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5075 -1.7741 -0.0777 3.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2930 -86.8867 -99.4314 0.2065 -0.0199 0.1217

JOB |

Energies

Energy Value Units
SCF Done: -2163.96861856 Eh
Zero-point correction 0.104860 Eh
Thermal correction to Energy 0.117420 Eh
Thermal correction to Enthalpy 0.118364 Eh
Thermal correction to Gibbs Free Energy 0.065166 Eh
Sum of electronic and zero-point Energies -2163.863758 Eh
Sum of electronic and thermal Energies -2163.851198 Eh
Sum of electronic and thermal Enthalpies -2163.850254 Eh
Sum of electronic and thermal Free Energies -2163.903452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7675 -1.3342 -0.0013 3.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7916 -87.3284 -99.4314 -2.4503 -0.0035 0.0122

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