GENERAL INFO

Title: 000296667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12I2O
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: -409.601651443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0014 4.4472 4.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6822 -90.0318 -97.4812 0.4474 0.0005 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -409.601691315 Eh
Zero-point correction 0.186762 Eh
Thermal correction to Energy 0.197488 Eh
Thermal correction to Enthalpy 0.198433 Eh
Thermal correction to Gibbs Free Energy 0.146969 Eh
Sum of electronic and zero-point Energies -409.414930 Eh
Sum of electronic and thermal Energies -409.404203 Eh
Sum of electronic and thermal Enthalpies -409.403259 Eh
Sum of electronic and thermal Free Energies -409.454723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.4471 0.0002 4.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6909 -92.9782 -90.0231 0.0000 0.1777 0.0003

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