GENERAL INFO

Title: 000038329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -224.640819506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6168 -0.0073 0.0570 2.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8857 -44.6381 -45.0558 1.3776 0.8617 0.5149

JOB |

Energies

Energy Value Units
SCF Done: -224.640851164 Eh
Zero-point correction 0.149967 Eh
Thermal correction to Energy 0.158246 Eh
Thermal correction to Enthalpy 0.159190 Eh
Thermal correction to Gibbs Free Energy 0.115609 Eh
Sum of electronic and zero-point Energies -224.490884 Eh
Sum of electronic and thermal Energies -224.482605 Eh
Sum of electronic and thermal Enthalpies -224.481661 Eh
Sum of electronic and thermal Free Energies -224.525242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4958 0.0230 0.0010 8.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3097 -44.2624 -45.4035 1.7043 -0.0108 -0.0047

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