GENERAL INFO

Title: 000097012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 I 1 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: -337.262741909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7410 -1.5162 0.5772 1.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6330 -62.4250 -69.5916 -1.2776 0.2107 -0.7302

JOB |

Energies

Energy Value Units
SCF Done: -337.262694605 Eh
Zero-point correction 0.132436 Eh
Thermal correction to Energy 0.141594 Eh
Thermal correction to Enthalpy 0.142538 Eh
Thermal correction to Gibbs Free Energy 0.095275 Eh
Sum of electronic and zero-point Energies -337.130258 Eh
Sum of electronic and thermal Energies -337.121101 Eh
Sum of electronic and thermal Enthalpies -337.120157 Eh
Sum of electronic and thermal Free Energies -337.167420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1726 1.1982 0.6082 1.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3617 -63.7562 -69.5952 -6.6487 -1.3225 0.8850

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