GENERAL INFO

Title: 000126930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 I 1 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -776.117378483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9548 -5.0841 3.8746 10.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4730 -93.9839 -118.1432 25.3249 2.8438 3.0719

JOB |

Energies

Energy Value Units
SCF Done: -776.117382763 Eh
Zero-point correction 0.279162 Eh
Thermal correction to Energy 0.297507 Eh
Thermal correction to Enthalpy 0.298451 Eh
Thermal correction to Gibbs Free Energy 0.228282 Eh
Sum of electronic and zero-point Energies -775.838221 Eh
Sum of electronic and thermal Energies -775.819876 Eh
Sum of electronic and thermal Enthalpies -775.818932 Eh
Sum of electronic and thermal Free Energies -775.889101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5769 7.8977 -3.8055 11.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9162 -67.5295 -117.8804 -15.1408 4.2707 5.9522

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