GENERAL INFO

Title: 000067875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40883
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: -1289.08256923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2662 -3.3269 0.0001 3.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5890 -66.6349 -75.6928 1.6500 0.0000 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1289.08258122 Eh
Zero-point correction 0.099474 Eh
Thermal correction to Energy 0.108617 Eh
Thermal correction to Enthalpy 0.109561 Eh
Thermal correction to Gibbs Free Energy 0.062981 Eh
Sum of electronic and zero-point Energies -1288.983107 Eh
Sum of electronic and thermal Energies -1288.973964 Eh
Sum of electronic and thermal Enthalpies -1288.973020 Eh
Sum of electronic and thermal Free Energies -1289.019600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4496 3.2511 0.0001 3.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7145 -66.1465 -75.6930 4.0530 0.0001 0.0004

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