GENERAL INFO

Title: 000078994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 12 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: -1448.19322978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.3407 -0.0007 2.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5086 -141.1074 -143.8359 0.0022 -7.2028 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1448.19323722 Eh
Zero-point correction 0.064045 Eh
Thermal correction to Energy 0.085116 Eh
Thermal correction to Enthalpy 0.086060 Eh
Thermal correction to Gibbs Free Energy 0.010744 Eh
Sum of electronic and zero-point Energies -1448.129192 Eh
Sum of electronic and thermal Energies -1448.108121 Eh
Sum of electronic and thermal Enthalpies -1448.107177 Eh
Sum of electronic and thermal Free Energies -1448.182493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.3409 0.0001 2.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6634 -142.6834 -145.6698 -0.0005 -4.0930 0.0000

Report data Creative Commons License
This HTML file Creative Commons License