GENERAL INFO

Title: 000188065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 Cl 4 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: -2284.50337405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0965 0.5424 0.0691 3.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5982 -113.2814 -124.1893 4.5105 0.4070 1.1182

JOB |

Energies

Energy Value Units
SCF Done: -2284.50350124 Eh
Zero-point correction 0.050119 Eh
Thermal correction to Energy 0.064271 Eh
Thermal correction to Enthalpy 0.065215 Eh
Thermal correction to Gibbs Free Energy 0.005301 Eh
Sum of electronic and zero-point Energies -2284.453382 Eh
Sum of electronic and thermal Energies -2284.439231 Eh
Sum of electronic and thermal Enthalpies -2284.438286 Eh
Sum of electronic and thermal Free Energies -2284.498201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4590 1.9609 -0.0044 3.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5317 -126.5276 -124.3026 -8.8767 -0.0175 0.0373

Report data Creative Commons License
This HTML file Creative Commons License