GENERAL INFO

Title: 000032304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -1010.36201463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5948 0.3212 -2.5211 3.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8982 -181.1568 -185.6331 -17.5309 4.6672 6.0246

JOB |

Energies

Energy Value Units
SCF Done: -1010.36199943 Eh
Zero-point correction 0.330835 Eh
Thermal correction to Energy 0.359448 Eh
Thermal correction to Enthalpy 0.360392 Eh
Thermal correction to Gibbs Free Energy 0.264970 Eh
Sum of electronic and zero-point Energies -1010.031165 Eh
Sum of electronic and thermal Energies -1010.002552 Eh
Sum of electronic and thermal Enthalpies -1010.001607 Eh
Sum of electronic and thermal Free Energies -1010.097029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2893 1.0689 2.6102 3.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9990 -179.1966 -185.5349 14.7269 -13.1044 -1.3187

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