GENERAL INFO

Title: 000009602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 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: -829.707743113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1341 -0.0001 -2.1145 2.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4119 -50.4786 -61.2154 0.0003 5.7206 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -829.707752943 Eh
Zero-point correction 0.109107 Eh
Thermal correction to Energy 0.117054 Eh
Thermal correction to Enthalpy 0.117998 Eh
Thermal correction to Gibbs Free Energy 0.075075 Eh
Sum of electronic and zero-point Energies -829.598646 Eh
Sum of electronic and thermal Energies -829.590699 Eh
Sum of electronic and thermal Enthalpies -829.589755 Eh
Sum of electronic and thermal Free Energies -829.632678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0055 0.0001 2.1188 2.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1190 -50.4784 -60.1018 -0.0001 -4.1348 -0.0001

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