GENERAL INFO

Title: 000041256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 F 1 I 1 N 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: -362.690068724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8269 -2.8082 -0.0029 2.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8859 -64.8051 -63.7298 -2.9095 -2.9044 -0.5948

JOB |

Energies

Energy Value Units
SCF Done: -362.690033459 Eh
Zero-point correction 0.156767 Eh
Thermal correction to Energy 0.167410 Eh
Thermal correction to Enthalpy 0.168354 Eh
Thermal correction to Gibbs Free Energy 0.116958 Eh
Sum of electronic and zero-point Energies -362.533266 Eh
Sum of electronic and thermal Energies -362.522624 Eh
Sum of electronic and thermal Enthalpies -362.521680 Eh
Sum of electronic and thermal Free Energies -362.573075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2631 2.5935 0.4985 2.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8630 -64.9924 -63.5705 9.6886 2.7540 -0.8148

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