GENERAL INFO

Title: 000021752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -344.730604181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 8.0002 -0.0005 8.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1747 -73.7355 -83.8968 0.0000 0.0001 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -344.730604181 Eh
Zero-point correction 0.071009 Eh
Thermal correction to Energy 0.079614 Eh
Thermal correction to Enthalpy 0.080558 Eh
Thermal correction to Gibbs Free Energy 0.033691 Eh
Sum of electronic and zero-point Energies -344.659596 Eh
Sum of electronic and thermal Energies -344.650990 Eh
Sum of electronic and thermal Enthalpies -344.650046 Eh
Sum of electronic and thermal Free Energies -344.696913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -8.0002 0.0005 8.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1747 -64.3304 -83.8968 0.0000 -0.0001 -0.0018

Report data Creative Commons License
This HTML file Creative Commons License