GENERAL INFO

Title: 000015530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 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: -420.824625732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5966 1.6950 -0.0005 3.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1256 -81.6738 -94.7661 5.3966 0.0020 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -420.824623763 Eh
Zero-point correction 0.079749 Eh
Thermal correction to Energy 0.090377 Eh
Thermal correction to Enthalpy 0.091321 Eh
Thermal correction to Gibbs Free Energy 0.039934 Eh
Sum of electronic and zero-point Energies -420.744874 Eh
Sum of electronic and thermal Energies -420.734247 Eh
Sum of electronic and thermal Enthalpies -420.733303 Eh
Sum of electronic and thermal Free Energies -420.784690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6820 -3.6027 0.0005 3.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7706 -113.5784 -94.7661 3.6736 -0.0003 0.0026

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