GENERAL INFO

Title: 000067733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 13 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: -1536.54075867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4547 -1.2388 0.2516 1.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6045 -126.1840 -129.1026 -7.0835 1.7850 -0.8133

JOB |

Energies

Energy Value Units
SCF Done: -1536.54072767 Eh
Zero-point correction 0.066615 Eh
Thermal correction to Energy 0.086861 Eh
Thermal correction to Enthalpy 0.087805 Eh
Thermal correction to Gibbs Free Energy 0.015659 Eh
Sum of electronic and zero-point Energies -1536.474113 Eh
Sum of electronic and thermal Energies -1536.453867 Eh
Sum of electronic and thermal Enthalpies -1536.452923 Eh
Sum of electronic and thermal Free Energies -1536.525069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6392 -0.9928 0.2112 1.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3789 -128.4277 -129.2479 4.5630 -0.8261 -0.2647

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