GENERAL INFO

Title: 000010491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 F 17 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: -2011.66294298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4929 -1.5264 -1.0781 1.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5967 -156.5532 -161.2887 7.2181 4.1901 3.9497

JOB |

Energies

Energy Value Units
SCF Done: -2011.66283932 Eh
Zero-point correction 0.088396 Eh
Thermal correction to Energy 0.114741 Eh
Thermal correction to Enthalpy 0.115686 Eh
Thermal correction to Gibbs Free Energy 0.029785 Eh
Sum of electronic and zero-point Energies -2011.574443 Eh
Sum of electronic and thermal Energies -2011.548098 Eh
Sum of electronic and thermal Enthalpies -2011.547154 Eh
Sum of electronic and thermal Free Energies -2011.633054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8804 -1.6875 -0.3369 1.9330

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2246 -159.1277 -163.5020 7.2372 0.5868 0.3225

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