GENERAL INFO

Title: 000228600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7ClF7
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: -1424.62354890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0783 0.5301 0.0009 1.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0829 -93.4632 -86.3453 -1.1617 -0.0093 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1424.62353255 Eh
Zero-point correction 0.059049 Eh
Thermal correction to Energy 0.072296 Eh
Thermal correction to Enthalpy 0.073241 Eh
Thermal correction to Gibbs Free Energy 0.018281 Eh
Sum of electronic and zero-point Energies -1424.564483 Eh
Sum of electronic and thermal Energies -1424.551236 Eh
Sum of electronic and thermal Enthalpies -1424.550292 Eh
Sum of electronic and thermal Free Energies -1424.605251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9928 0.6778 0.0000 1.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3857 -94.1271 -86.3462 1.9817 0.0000 0.0000

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