GENERAL INFO

Title: 000215004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11I4NO5
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: -939.304577485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1763 3.3260 4.7045 6.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0215 -185.3833 -192.4486 -1.6368 1.2175 -17.9117

JOB |

Energies

Energy Value Units
SCF Done: -939.304583617 Eh
Zero-point correction 0.214479 Eh
Thermal correction to Energy 0.239959 Eh
Thermal correction to Enthalpy 0.240903 Eh
Thermal correction to Gibbs Free Energy 0.151775 Eh
Sum of electronic and zero-point Energies -939.090105 Eh
Sum of electronic and thermal Energies -939.064624 Eh
Sum of electronic and thermal Enthalpies -939.063680 Eh
Sum of electronic and thermal Free Energies -939.152808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6035 0.2175 5.5764 6.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9846 -171.3808 -204.7075 2.4588 4.8867 3.5799

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