GENERAL INFO

Title: 000232054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H2Cl3I
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: -1620.85912059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5100 0.0001 0.0000 0.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5258 -90.9241 -94.6195 0.0001 0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1620.85912059 Eh
Zero-point correction 0.059221 Eh
Thermal correction to Energy 0.069102 Eh
Thermal correction to Enthalpy 0.070046 Eh
Thermal correction to Gibbs Free Energy 0.020936 Eh
Sum of electronic and zero-point Energies -1620.799899 Eh
Sum of electronic and thermal Energies -1620.790018 Eh
Sum of electronic and thermal Enthalpies -1620.789074 Eh
Sum of electronic and thermal Free Energies -1620.838185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5100 0.0000 0.0000 0.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5505 -90.9241 -94.6195 0.0000 0.0003 0.0003

Report data Creative Commons License
This HTML file Creative Commons License