GENERAL INFO

Title: 000241455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9I2NO
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: -462.506612636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9762 -0.2869 -0.3543 3.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7090 -110.2227 -99.7461 -5.3908 -5.8115 3.5691

JOB |

Energies

Energy Value Units
SCF Done: -462.506585183 Eh
Zero-point correction 0.153411 Eh
Thermal correction to Energy 0.166384 Eh
Thermal correction to Enthalpy 0.167328 Eh
Thermal correction to Gibbs Free Energy 0.109777 Eh
Sum of electronic and zero-point Energies -462.353174 Eh
Sum of electronic and thermal Energies -462.340201 Eh
Sum of electronic and thermal Enthalpies -462.339257 Eh
Sum of electronic and thermal Free Energies -462.396808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0516 2.0925 -0.6937 3.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1150 -100.6828 -97.4375 11.7167 -5.0635 -6.4758

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