GENERAL INFO

Title: 000142473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -165.324367474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3086 0.0078 0.0001 0.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2837 -42.3568 -46.4612 1.0514 -0.0005 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -165.324363963 Eh
Zero-point correction 0.050985 Eh
Thermal correction to Energy 0.056887 Eh
Thermal correction to Enthalpy 0.057831 Eh
Thermal correction to Gibbs Free Energy 0.019815 Eh
Sum of electronic and zero-point Energies -165.273379 Eh
Sum of electronic and thermal Energies -165.267477 Eh
Sum of electronic and thermal Enthalpies -165.266533 Eh
Sum of electronic and thermal Free Energies -165.304549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3085 0.0118 0.0001 0.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1824 -42.3840 -46.4612 0.9216 -0.0006 -0.0008

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