GENERAL INFO

Title: 000068136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 2 F 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: -1289.07848498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5063 -0.2916 -0.0002 3.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6292 -65.5386 -75.1432 -0.9404 0.0001 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1289.07848607 Eh
Zero-point correction 0.099072 Eh
Thermal correction to Energy 0.108177 Eh
Thermal correction to Enthalpy 0.109122 Eh
Thermal correction to Gibbs Free Energy 0.062718 Eh
Sum of electronic and zero-point Energies -1288.979414 Eh
Sum of electronic and thermal Energies -1288.970309 Eh
Sum of electronic and thermal Enthalpies -1288.969365 Eh
Sum of electronic and thermal Free Energies -1289.015768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4653 -0.6101 0.0002 3.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6782 -65.8456 -75.1433 1.2564 -0.0004 -0.0029

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