GENERAL INFO

Title: 000067850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 4 I 2
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: -650.166763428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4667 -105.7260 -93.8232 0.0123 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -650.166763434 Eh
Zero-point correction 0.044830 Eh
Thermal correction to Energy 0.056277 Eh
Thermal correction to Enthalpy 0.057221 Eh
Thermal correction to Gibbs Free Energy 0.003996 Eh
Sum of electronic and zero-point Energies -650.121933 Eh
Sum of electronic and thermal Energies -650.110486 Eh
Sum of electronic and thermal Enthalpies -650.109542 Eh
Sum of electronic and thermal Free Energies -650.162767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4667 -105.7260 -93.8232 -0.0004 0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License