GENERAL INFO

Title: 000127841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -351.689039250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0381 2.7650 -0.5473 4.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7243 -94.1347 -93.0366 0.1012 0.3657 -2.2192

JOB |

Energies

Energy Value Units
SCF Done: -351.688985821 Eh
Zero-point correction 0.191536 Eh
Thermal correction to Energy 0.202814 Eh
Thermal correction to Enthalpy 0.203758 Eh
Thermal correction to Gibbs Free Energy 0.150330 Eh
Sum of electronic and zero-point Energies -351.497449 Eh
Sum of electronic and thermal Energies -351.486172 Eh
Sum of electronic and thermal Enthalpies -351.485228 Eh
Sum of electronic and thermal Free Energies -351.538656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8319 3.9910 -0.7436 4.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1533 -83.8275 -92.8367 -1.7732 -0.8785 -2.6526

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