GENERAL INFO

Title: 000131506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -414.578943073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8868 -1.6980 -0.5174 3.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2459 -76.3170 -81.1701 -3.4065 -2.0323 -1.0309

JOB |

Energies

Energy Value Units
SCF Done: -414.579001038 Eh
Zero-point correction 0.167293 Eh
Thermal correction to Energy 0.177458 Eh
Thermal correction to Enthalpy 0.178402 Eh
Thermal correction to Gibbs Free Energy 0.130162 Eh
Sum of electronic and zero-point Energies -414.411708 Eh
Sum of electronic and thermal Energies -414.401543 Eh
Sum of electronic and thermal Enthalpies -414.400599 Eh
Sum of electronic and thermal Free Energies -414.448839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1038 1.2805 -0.4588 3.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7150 -76.9337 -81.2447 -6.2105 2.5295 1.3042

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