GENERAL INFO

Title: 000142340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 F 3 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: -424.771815094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4520 -0.0008 -0.0005 4.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5923 -53.6632 -53.6632 0.0011 -0.0018 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -424.771815257 Eh
Zero-point correction 0.021972 Eh
Thermal correction to Energy 0.029088 Eh
Thermal correction to Enthalpy 0.030032 Eh
Thermal correction to Gibbs Free Energy -0.012214 Eh
Sum of electronic and zero-point Energies -424.749843 Eh
Sum of electronic and thermal Energies -424.742727 Eh
Sum of electronic and thermal Enthalpies -424.741783 Eh
Sum of electronic and thermal Free Energies -424.784029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4520 0.0005 0.0011 4.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9514 -53.6635 -53.6629 -0.0012 -0.0017 -0.0003

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