GENERAL INFO

Title: 000277649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8I2O2
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: -330.131955935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4751 -78.6040 -78.5033 -4.8366 -0.0561 -3.0971

JOB |

Energies

Energy Value Units
SCF Done: -330.131974622 Eh
Zero-point correction 0.118327 Eh
Thermal correction to Energy 0.128724 Eh
Thermal correction to Enthalpy 0.129668 Eh
Thermal correction to Gibbs Free Energy 0.078343 Eh
Sum of electronic and zero-point Energies -330.013647 Eh
Sum of electronic and thermal Energies -330.003251 Eh
Sum of electronic and thermal Enthalpies -330.002306 Eh
Sum of electronic and thermal Free Energies -330.053631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6402 -78.9338 -78.0090 -4.7685 0.3271 -3.0154

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