GENERAL INFO

Title: 000034607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 I 2 N 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -465.849235080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9922 -0.0016 0.0004 0.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8108 -120.1942 -109.8753 0.0018 -0.0085 3.0392

JOB |

Energies

Energy Value Units
SCF Done: -465.849236918 Eh
Zero-point correction 0.207815 Eh
Thermal correction to Energy 0.221685 Eh
Thermal correction to Enthalpy 0.222629 Eh
Thermal correction to Gibbs Free Energy 0.161669 Eh
Sum of electronic and zero-point Energies -465.641422 Eh
Sum of electronic and thermal Energies -465.627552 Eh
Sum of electronic and thermal Enthalpies -465.626608 Eh
Sum of electronic and thermal Free Energies -465.687568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.9922 0.0006 0.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1751 -107.0359 -109.8945 0.0010 3.0715 -0.0075

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