GENERAL INFO

Title: 000142726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 I 1 O 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: -396.369940793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6598 -3.1384 -0.0680 3.2078

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8646 -68.7996 -77.7971 6.7386 0.1850 0.1844

JOB |

Energies

Energy Value Units
SCF Done: -396.369975309 Eh
Zero-point correction 0.146678 Eh
Thermal correction to Energy 0.156423 Eh
Thermal correction to Enthalpy 0.157367 Eh
Thermal correction to Gibbs Free Energy 0.109951 Eh
Sum of electronic and zero-point Energies -396.223297 Eh
Sum of electronic and thermal Energies -396.213552 Eh
Sum of electronic and thermal Enthalpies -396.212608 Eh
Sum of electronic and thermal Free Energies -396.260025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7688 1.6176 0.0229 3.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1223 -58.3123 -77.8024 -0.9239 -0.0564 -0.0277

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