GENERAL INFO

Title: 000012465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 I 4
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: -275.186238684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.2158 0.0004 1.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6726 -105.4080 -120.2784 0.0002 0.0000 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -275.186238684 Eh
Zero-point correction 0.056390 Eh
Thermal correction to Energy 0.067512 Eh
Thermal correction to Enthalpy 0.068456 Eh
Thermal correction to Gibbs Free Energy 0.012946 Eh
Sum of electronic and zero-point Energies -275.129848 Eh
Sum of electronic and thermal Energies -275.118727 Eh
Sum of electronic and thermal Enthalpies -275.117783 Eh
Sum of electronic and thermal Free Energies -275.173293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.2158 0.0001 1.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6726 -103.8703 -120.2784 -0.0001 -0.0001 -0.0007

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