GENERAL INFO

Title: 000215000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9I4NO4
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: -824.913315863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6782 -1.2243 3.7063 3.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2756 -165.2889 -185.0191 -7.5905 12.3078 11.1261

JOB |

Energies

Energy Value Units
SCF Done: -824.913097543 Eh
Zero-point correction 0.181162 Eh
Thermal correction to Energy 0.204035 Eh
Thermal correction to Enthalpy 0.204979 Eh
Thermal correction to Gibbs Free Energy 0.122097 Eh
Sum of electronic and zero-point Energies -824.731935 Eh
Sum of electronic and thermal Energies -824.709063 Eh
Sum of electronic and thermal Enthalpies -824.708119 Eh
Sum of electronic and thermal Free Energies -824.791000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2568 0.3438 3.9397 3.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0297 -160.7503 -190.9435 2.3509 2.6203 -9.5672

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