GENERAL INFO

Title: 000009766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 F 1 I 1
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: -346.684218496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7960 2.9018 0.9532 3.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3663 -65.7421 -63.9870 4.0092 5.3081 -1.2314

JOB |

Energies

Energy Value Units
SCF Done: -346.684274324 Eh
Zero-point correction 0.169272 Eh
Thermal correction to Energy 0.179751 Eh
Thermal correction to Enthalpy 0.180695 Eh
Thermal correction to Gibbs Free Energy 0.129651 Eh
Sum of electronic and zero-point Energies -346.515002 Eh
Sum of electronic and thermal Energies -346.504524 Eh
Sum of electronic and thermal Enthalpies -346.503580 Eh
Sum of electronic and thermal Free Energies -346.554623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9997 2.7633 0.9590 3.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0333 -65.7401 -63.8274 10.8512 6.7801 -1.4235

Report data Creative Commons License
This HTML file Creative Commons License