GENERAL INFO

Title: 000012268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -281.989879922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2371 0.4389 0.0551 2.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4788 -56.1200 -66.3924 1.7379 -0.0880 -0.0269

JOB |

Energies

Energy Value Units
SCF Done: -281.989911989 Eh
Zero-point correction 0.115405 Eh
Thermal correction to Energy 0.123263 Eh
Thermal correction to Enthalpy 0.124207 Eh
Thermal correction to Gibbs Free Energy 0.080649 Eh
Sum of electronic and zero-point Energies -281.874507 Eh
Sum of electronic and thermal Energies -281.866649 Eh
Sum of electronic and thermal Enthalpies -281.865705 Eh
Sum of electronic and thermal Free Energies -281.909263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2795 -0.0247 0.0588 2.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4680 -55.5750 -66.3924 0.5538 -0.1794 -0.0485

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