GENERAL INFO

Title: 000144672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -319.858415820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8351 -0.0011 -0.0003 2.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9181 -65.3960 -65.3879 0.0009 0.0061 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -319.858414540 Eh
Zero-point correction 0.120973 Eh
Thermal correction to Energy 0.127344 Eh
Thermal correction to Enthalpy 0.128288 Eh
Thermal correction to Gibbs Free Energy 0.088336 Eh
Sum of electronic and zero-point Energies -319.737442 Eh
Sum of electronic and thermal Energies -319.731071 Eh
Sum of electronic and thermal Enthalpies -319.730127 Eh
Sum of electronic and thermal Free Energies -319.770078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8350 0.0007 0.0009 2.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4087 -65.3941 -65.3897 -0.0009 -0.0087 0.0041

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