GENERAL INFO

Title: 000142419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 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: -203.349357917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2161 0.0004 0.0003 1.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4385 -49.9929 -49.9930 0.0014 0.0014 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -203.349384614 Eh
Zero-point correction 0.055624 Eh
Thermal correction to Energy 0.062934 Eh
Thermal correction to Enthalpy 0.063879 Eh
Thermal correction to Gibbs Free Energy 0.022917 Eh
Sum of electronic and zero-point Energies -203.293761 Eh
Sum of electronic and thermal Energies -203.286450 Eh
Sum of electronic and thermal Enthalpies -203.285506 Eh
Sum of electronic and thermal Free Energies -203.326468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0430 0.2230 1.1944 1.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9592 -49.1022 -24.5388 0.1731 0.9259 4.7599

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