GENERAL INFO

Title: 000067575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41163
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: -1289.08209246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2951 0.8850 -0.0004 3.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6399 -68.3264 -75.7138 -2.5321 0.0002 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1289.08216370 Eh
Zero-point correction 0.099673 Eh
Thermal correction to Energy 0.108814 Eh
Thermal correction to Enthalpy 0.109758 Eh
Thermal correction to Gibbs Free Energy 0.063346 Eh
Sum of electronic and zero-point Energies -1288.982490 Eh
Sum of electronic and thermal Energies -1288.973350 Eh
Sum of electronic and thermal Enthalpies -1288.972406 Eh
Sum of electronic and thermal Free Energies -1289.018817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2248 -1.1161 0.0000 3.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2987 -67.9857 -75.7148 -3.1009 0.0009 -0.0019

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