GENERAL INFO

Title: 000228599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7F7I
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: -976.070655407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5817 1.5180 0.0003 1.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5921 -95.9339 -94.6846 -3.9363 -0.0089 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -976.070698990 Eh
Zero-point correction 0.058074 Eh
Thermal correction to Energy 0.071719 Eh
Thermal correction to Enthalpy 0.072664 Eh
Thermal correction to Gibbs Free Energy 0.015533 Eh
Sum of electronic and zero-point Energies -976.012625 Eh
Sum of electronic and thermal Energies -975.998980 Eh
Sum of electronic and thermal Enthalpies -975.998035 Eh
Sum of electronic and thermal Free Energies -976.055166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9298 -1.3343 0.0000 1.6263

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2996 -107.4599 -94.6859 -2.1060 0.0004 -0.0002

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