GENERAL INFO

Title: 000002528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 I 3 N 2 O 4
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: -907.475056342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1424 -1.9110 -1.9588 5.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5004 -164.1854 -166.6114 -13.5328 3.1533 -17.5286

JOB |

Energies

Energy Value Units
SCF Done: -907.474989744 Eh
Zero-point correction 0.212556 Eh
Thermal correction to Energy 0.236899 Eh
Thermal correction to Enthalpy 0.237844 Eh
Thermal correction to Gibbs Free Energy 0.152841 Eh
Sum of electronic and zero-point Energies -907.262434 Eh
Sum of electronic and thermal Energies -907.238090 Eh
Sum of electronic and thermal Enthalpies -907.237146 Eh
Sum of electronic and thermal Free Energies -907.322149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3944 -1.1583 -1.8702 5.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9048 -157.5183 -171.9225 -15.7524 -2.2304 -16.3909

Report data Creative Commons License
This HTML file Creative Commons License