GENERAL INFO

Title: 000293000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H3Cl4I
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: -2119.48436145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0710 1.7963 0.0194 1.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2488 -108.2346 -112.2339 -3.7227 0.0536 -0.0659

JOB |

Energies

Energy Value Units
SCF Done: -2119.48436094 Eh
Zero-point correction 0.077126 Eh
Thermal correction to Energy 0.089941 Eh
Thermal correction to Enthalpy 0.090885 Eh
Thermal correction to Gibbs Free Energy 0.035131 Eh
Sum of electronic and zero-point Energies -2119.407235 Eh
Sum of electronic and thermal Energies -2119.394420 Eh
Sum of electronic and thermal Enthalpies -2119.393476 Eh
Sum of electronic and thermal Free Energies -2119.449230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0415 1.7974 -0.0003 1.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1916 -107.4372 -112.2351 5.1967 0.0089 0.0030

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