GENERAL INFO

Title: 000140924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -321.246423522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5659 -0.0022 0.1187 2.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0147 -60.8784 -72.4968 -0.0055 -0.1253 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -321.246423675 Eh
Zero-point correction 0.142256 Eh
Thermal correction to Energy 0.152129 Eh
Thermal correction to Enthalpy 0.153073 Eh
Thermal correction to Gibbs Free Energy 0.103521 Eh
Sum of electronic and zero-point Energies -321.104168 Eh
Sum of electronic and thermal Energies -321.094294 Eh
Sum of electronic and thermal Enthalpies -321.093350 Eh
Sum of electronic and thermal Free Energies -321.142903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5656 0.0009 0.1257 2.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8174 -60.8783 -72.4952 -0.0007 0.3232 -0.0002

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