GENERAL INFO

Title: 000261754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Cl2IO
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: -1504.23624502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1261 3.1405 0.0005 3.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7722 -124.1595 -128.0069 2.3055 0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1504.23611617 Eh
Zero-point correction 0.136401 Eh
Thermal correction to Energy 0.150574 Eh
Thermal correction to Enthalpy 0.151518 Eh
Thermal correction to Gibbs Free Energy 0.092804 Eh
Sum of electronic and zero-point Energies -1504.099715 Eh
Sum of electronic and thermal Energies -1504.085543 Eh
Sum of electronic and thermal Enthalpies -1504.084598 Eh
Sum of electronic and thermal Free Energies -1504.143312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7331 -3.0573 -0.0005 3.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2267 -128.1811 -128.0073 -3.3816 -0.0008 -0.0012

Report data Creative Commons License
This HTML file Creative Commons License