GENERAL INFO

Title: 000069494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 F 11 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: -1298.98098729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3540 -0.5847 -1.3058 1.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1236 -111.0175 -108.3116 -3.6978 -6.0443 1.8442

JOB |

Energies

Energy Value Units
SCF Done: -1298.98097022 Eh
Zero-point correction 0.055766 Eh
Thermal correction to Energy 0.072962 Eh
Thermal correction to Enthalpy 0.073906 Eh
Thermal correction to Gibbs Free Energy 0.008644 Eh
Sum of electronic and zero-point Energies -1298.925205 Eh
Sum of electronic and thermal Energies -1298.908009 Eh
Sum of electronic and thermal Enthalpies -1298.907064 Eh
Sum of electronic and thermal Free Energies -1298.972326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6790 -0.9808 -0.3099 1.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8396 -111.0798 -111.8764 -4.2108 -0.2216 0.1710

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