GENERAL INFO

Title: 000067806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 F 7 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: -863.131747432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5519 1.4522 1.6912 2.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1352 -83.3375 -82.1150 -2.2438 -2.3519 0.9370

JOB |

Energies

Energy Value Units
SCF Done: -863.131649962 Eh
Zero-point correction 0.062356 Eh
Thermal correction to Energy 0.074817 Eh
Thermal correction to Enthalpy 0.075761 Eh
Thermal correction to Gibbs Free Energy 0.020522 Eh
Sum of electronic and zero-point Energies -863.069294 Eh
Sum of electronic and thermal Energies -863.056833 Eh
Sum of electronic and thermal Enthalpies -863.055889 Eh
Sum of electronic and thermal Free Energies -863.111128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9155 -1.3175 -1.6433 2.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3027 -84.4338 -82.3728 -0.0036 0.3928 0.1701

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