GENERAL INFO

Title: 000005920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 I 3 N 1 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: -967.518846177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1923 -2.1090 0.6389 2.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3204 -187.1816 -177.8378 7.0771 -10.6993 -4.4485

JOB |

Energies

Energy Value Units
SCF Done: -967.518851535 Eh
Zero-point correction 0.238355 Eh
Thermal correction to Energy 0.262542 Eh
Thermal correction to Enthalpy 0.263486 Eh
Thermal correction to Gibbs Free Energy 0.175956 Eh
Sum of electronic and zero-point Energies -967.280496 Eh
Sum of electronic and thermal Energies -967.256310 Eh
Sum of electronic and thermal Enthalpies -967.255365 Eh
Sum of electronic and thermal Free Energies -967.342896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9670 1.9889 -0.0771 2.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8182 -185.0077 -177.0679 6.9809 16.5952 -1.9440

Report data Creative Commons License
This HTML file Creative Commons License