GENERAL INFO

Title: 000009636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 F 5 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: -586.300194772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2274 -1.2294 -0.0261 1.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5594 -56.5487 -59.8880 4.0879 0.0943 0.0753

JOB |

Energies

Energy Value Units
SCF Done: -586.300150259 Eh
Zero-point correction 0.023094 Eh
Thermal correction to Energy 0.031206 Eh
Thermal correction to Enthalpy 0.032150 Eh
Thermal correction to Gibbs Free Energy -0.011967 Eh
Sum of electronic and zero-point Energies -586.277056 Eh
Sum of electronic and thermal Energies -586.268944 Eh
Sum of electronic and thermal Enthalpies -586.268000 Eh
Sum of electronic and thermal Free Energies -586.312117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6560 -0.5251 -0.0020 1.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7720 -59.7921 -59.8905 -1.2440 0.0023 0.0014

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