GENERAL INFO

Title: 000016280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 I 2 N 1 O 2
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: -654.222173261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0615 1.0793 -0.7614 2.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8000 -136.1498 -124.8467 -7.3906 5.2432 1.7595

JOB |

Energies

Energy Value Units
SCF Done: -654.222162963 Eh
Zero-point correction 0.221272 Eh
Thermal correction to Energy 0.238182 Eh
Thermal correction to Enthalpy 0.239127 Eh
Thermal correction to Gibbs Free Energy 0.170405 Eh
Sum of electronic and zero-point Energies -654.000891 Eh
Sum of electronic and thermal Energies -653.983981 Eh
Sum of electronic and thermal Enthalpies -653.983036 Eh
Sum of electronic and thermal Free Energies -654.051758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9320 -2.2238 0.4256 2.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9161 -142.7871 -125.0211 -9.7740 -2.2469 3.3083

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