GENERAL INFO

Title: 000185601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -1670.66001564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0802 0.0001 0.0279 1.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8390 -83.0989 -80.6949 -0.0004 -0.0448 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1670.66001126 Eh
Zero-point correction 0.039699 Eh
Thermal correction to Energy 0.050229 Eh
Thermal correction to Enthalpy 0.051173 Eh
Thermal correction to Gibbs Free Energy 0.003432 Eh
Sum of electronic and zero-point Energies -1670.620313 Eh
Sum of electronic and thermal Energies -1670.609783 Eh
Sum of electronic and thermal Enthalpies -1670.608838 Eh
Sum of electronic and thermal Free Energies -1670.656579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0806 0.0000 0.0015 1.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5014 -83.0990 -80.6960 0.0000 0.0012 0.0001

Report data Creative Commons License
This HTML file Creative Commons License