GENERAL INFO

Title: 000136219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 Br 2 Cl 2 F 6
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: -1697.41319526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6137 1.3443 0.6380 1.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8793 -106.9750 -111.7367 -0.3954 -0.8820 -1.5904

JOB |

Energies

Energy Value Units
SCF Done: -1697.41326167 Eh
Zero-point correction 0.040301 Eh
Thermal correction to Energy 0.055646 Eh
Thermal correction to Enthalpy 0.056590 Eh
Thermal correction to Gibbs Free Energy -0.004747 Eh
Sum of electronic and zero-point Energies -1697.372960 Eh
Sum of electronic and thermal Energies -1697.357616 Eh
Sum of electronic and thermal Enthalpies -1697.356672 Eh
Sum of electronic and thermal Free Energies -1697.418008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5957 -1.2014 0.8899 1.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9742 -107.4531 -112.3682 0.3568 0.7197 0.8238

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