GENERAL INFO

Title: 000032783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 F 19 I 1 O 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: -2324.37761502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2274 -1.8063 0.2310 2.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5611 -176.1420 -185.9137 0.8709 -0.0719 -0.7076

JOB |

Energies

Energy Value Units
SCF Done: -2324.37759596 Eh
Zero-point correction 0.103034 Eh
Thermal correction to Energy 0.133495 Eh
Thermal correction to Enthalpy 0.134439 Eh
Thermal correction to Gibbs Free Energy 0.038401 Eh
Sum of electronic and zero-point Energies -2324.274562 Eh
Sum of electronic and thermal Energies -2324.244101 Eh
Sum of electronic and thermal Enthalpies -2324.243157 Eh
Sum of electronic and thermal Free Energies -2324.339195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6182 -2.1036 -0.1193 2.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1668 -179.5133 -185.9578 -3.7782 0.0289 0.2810

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