GENERAL INFO

Title: 000136158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 Cl 4 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: -2168.56290302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.6726 0.0000 1.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8074 -89.3174 -89.5336 -0.0002 0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2168.56290302 Eh
Zero-point correction 0.052021 Eh
Thermal correction to Energy 0.062448 Eh
Thermal correction to Enthalpy 0.063392 Eh
Thermal correction to Gibbs Free Energy 0.014304 Eh
Sum of electronic and zero-point Energies -2168.510882 Eh
Sum of electronic and thermal Energies -2168.500455 Eh
Sum of electronic and thermal Enthalpies -2168.499511 Eh
Sum of electronic and thermal Free Energies -2168.548599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.6726 0.0000 1.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8074 -89.4879 -89.5336 0.0000 -0.0003 -0.0002

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