GENERAL INFO

Title: 000068005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40753
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: -1289.08311937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7199 1.4126 0.0012 1.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2770 -61.1811 -75.8053 -1.8233 -0.0009 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -1289.08310336 Eh
Zero-point correction 0.099473 Eh
Thermal correction to Energy 0.108626 Eh
Thermal correction to Enthalpy 0.109571 Eh
Thermal correction to Gibbs Free Energy 0.063033 Eh
Sum of electronic and zero-point Energies -1288.983630 Eh
Sum of electronic and thermal Energies -1288.974477 Eh
Sum of electronic and thermal Enthalpies -1288.973533 Eh
Sum of electronic and thermal Free Energies -1289.020070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7570 -0.0002 1.3931 1.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4468 -75.8054 -60.9727 0.0001 -0.3621 0.0004

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