GENERAL INFO

Title: 000072197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 I 1 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: -809.731294395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0798 -0.4420 5.1272 5.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6184 -121.1654 -119.3901 -2.8329 -12.2216 5.8628

JOB |

Energies

Energy Value Units
SCF Done: -809.731177683 Eh
Zero-point correction 0.228386 Eh
Thermal correction to Energy 0.245490 Eh
Thermal correction to Enthalpy 0.246434 Eh
Thermal correction to Gibbs Free Energy 0.179845 Eh
Sum of electronic and zero-point Energies -809.502792 Eh
Sum of electronic and thermal Energies -809.485687 Eh
Sum of electronic and thermal Enthalpies -809.484743 Eh
Sum of electronic and thermal Free Energies -809.551333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4927 4.8238 3.2353 5.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7257 -118.1989 -113.3068 -0.8960 5.3323 6.6169

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