GENERAL INFO

Title: 000006374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 I 3
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: -72.9002824985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0065 0.0059 -0.7264 0.7264

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9943 -65.9645 -67.1602 0.0161 -0.0011 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -72.9002808689 Eh
Zero-point correction 0.016305 Eh
Thermal correction to Energy 0.021995 Eh
Thermal correction to Enthalpy 0.022939 Eh
Thermal correction to Gibbs Free Energy -0.018835 Eh
Sum of electronic and zero-point Energies -72.883976 Eh
Sum of electronic and thermal Energies -72.878286 Eh
Sum of electronic and thermal Enthalpies -72.877341 Eh
Sum of electronic and thermal Free Energies -72.919116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0090 0.7264 0.7264

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9578 -66.0011 -67.0253 -0.0058 0.0029 -0.0020

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