GENERAL INFO

Title: 000029425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Cl 2 I 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: -1097.38114966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 -0.0210 -3.6141 3.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7543 -84.3841 -92.4268 -0.0096 -0.0021 -0.0449

JOB |

Energies

Energy Value Units
SCF Done: -1097.38112088 Eh
Zero-point correction 0.069000 Eh
Thermal correction to Energy 0.079267 Eh
Thermal correction to Enthalpy 0.080211 Eh
Thermal correction to Gibbs Free Energy 0.027405 Eh
Sum of electronic and zero-point Energies -1097.312121 Eh
Sum of electronic and thermal Energies -1097.301854 Eh
Sum of electronic and thermal Enthalpies -1097.300909 Eh
Sum of electronic and thermal Free Energies -1097.353716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 0.0001 -3.6143 3.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3707 -91.7671 -92.8991 -2.6984 0.0001 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License