GENERAL INFO

Title: 000134497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 I 1 N 1 O 2
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: -564.879144578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8690 0.4314 -0.9721 3.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9444 -88.1568 -91.6385 1.6256 2.2340 0.5780

JOB |

Energies

Energy Value Units
SCF Done: -564.879172723 Eh
Zero-point correction 0.174297 Eh
Thermal correction to Energy 0.187492 Eh
Thermal correction to Enthalpy 0.188436 Eh
Thermal correction to Gibbs Free Energy 0.131012 Eh
Sum of electronic and zero-point Energies -564.704875 Eh
Sum of electronic and thermal Energies -564.691681 Eh
Sum of electronic and thermal Enthalpies -564.690737 Eh
Sum of electronic and thermal Free Energies -564.748161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8810 0.0126 -1.0310 3.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3315 -87.6770 -91.8221 1.2320 3.4747 0.3394

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