GENERAL INFO

Title: 000050482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 I 3 N 1 O 3
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: -935.249953727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7971 1.2918 3.3412 4.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8405 -174.3508 -178.6342 1.7279 7.0383 3.8068

JOB |

Energies

Energy Value Units
SCF Done: -935.249855112 Eh
Zero-point correction 0.328784 Eh
Thermal correction to Energy 0.356036 Eh
Thermal correction to Enthalpy 0.356981 Eh
Thermal correction to Gibbs Free Energy 0.262539 Eh
Sum of electronic and zero-point Energies -934.921071 Eh
Sum of electronic and thermal Energies -934.893819 Eh
Sum of electronic and thermal Enthalpies -934.892874 Eh
Sum of electronic and thermal Free Energies -934.987317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8853 1.5916 -3.1573 4.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7314 -171.6525 -181.7893 -4.2823 6.9097 -4.5412

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