GENERAL INFO

Title: 000138259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 F 9 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: -1061.44378862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0196 -0.0052 -2.4706 2.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8739 -94.8693 -83.2203 0.0038 -0.0864 0.0239

JOB |

Energies

Energy Value Units
SCF Done: -1061.44376599 Eh
Zero-point correction 0.045401 Eh
Thermal correction to Energy 0.059330 Eh
Thermal correction to Enthalpy 0.060274 Eh
Thermal correction to Gibbs Free Energy 0.003286 Eh
Sum of electronic and zero-point Energies -1061.398365 Eh
Sum of electronic and thermal Energies -1061.384436 Eh
Sum of electronic and thermal Enthalpies -1061.383492 Eh
Sum of electronic and thermal Free Energies -1061.440480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4709 -0.0023 0.0013 2.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7889 -94.8752 -94.8689 0.0026 -0.0086 -0.0039

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