GENERAL INFO

Title: 000211495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12I3NO2
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: -665.034890522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3145 -2.5003 -0.1478 2.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6426 -143.1280 -145.0229 7.9557 -0.6325 8.0207

JOB |

Energies

Energy Value Units
SCF Done: -665.034901719 Eh
Zero-point correction 0.208556 Eh
Thermal correction to Energy 0.228136 Eh
Thermal correction to Enthalpy 0.229080 Eh
Thermal correction to Gibbs Free Energy 0.155762 Eh
Sum of electronic and zero-point Energies -664.826345 Eh
Sum of electronic and thermal Energies -664.806766 Eh
Sum of electronic and thermal Enthalpies -664.805822 Eh
Sum of electronic and thermal Free Energies -664.879139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3181 2.0298 1.4673 2.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0759 -134.5132 -152.7950 4.9021 2.0954 -0.3317

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