GENERAL INFO

Title: 000097878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 I 2 O 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: -408.599478478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0273 -0.0125 3.2331 3.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9592 -90.3365 -85.0630 1.5964 -0.0823 -0.0129

JOB |

Energies

Energy Value Units
SCF Done: -408.599363473 Eh
Zero-point correction 0.172987 Eh
Thermal correction to Energy 0.186862 Eh
Thermal correction to Enthalpy 0.187806 Eh
Thermal correction to Gibbs Free Energy 0.126657 Eh
Sum of electronic and zero-point Energies -408.426376 Eh
Sum of electronic and thermal Energies -408.412501 Eh
Sum of electronic and thermal Enthalpies -408.411557 Eh
Sum of electronic and thermal Free Energies -408.472707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0162 0.0024 3.2345 3.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1360 -90.1720 -82.2483 0.2953 0.0274 0.0045

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