GENERAL INFO

Title: 000003728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 I 2 N 1 O 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: -498.152378854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2808 -1.0799 0.0001 1.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6445 -106.9897 -108.2397 -3.2501 0.0011 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -498.152395286 Eh
Zero-point correction 0.115561 Eh
Thermal correction to Energy 0.126948 Eh
Thermal correction to Enthalpy 0.127892 Eh
Thermal correction to Gibbs Free Energy 0.074971 Eh
Sum of electronic and zero-point Energies -498.036835 Eh
Sum of electronic and thermal Energies -498.025447 Eh
Sum of electronic and thermal Enthalpies -498.024503 Eh
Sum of electronic and thermal Free Energies -498.077425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8563 -0.7161 0.0001 1.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9301 -103.9719 -108.2373 10.8325 0.0009 0.0009

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