GENERAL INFO

Title: 000219194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl2IO3
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: -1733.00957522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7056 -0.2342 1.6028 1.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7767 -152.4553 -141.5078 5.2095 6.9429 3.4620

JOB |

Energies

Energy Value Units
SCF Done: -1733.00953192 Eh
Zero-point correction 0.198433 Eh
Thermal correction to Energy 0.218190 Eh
Thermal correction to Enthalpy 0.219134 Eh
Thermal correction to Gibbs Free Energy 0.145370 Eh
Sum of electronic and zero-point Energies -1732.811099 Eh
Sum of electronic and thermal Energies -1732.791342 Eh
Sum of electronic and thermal Enthalpies -1732.790397 Eh
Sum of electronic and thermal Free Energies -1732.864162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5922 1.4996 -0.7237 1.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5988 -140.0435 -153.5038 -8.1991 -2.0008 -0.0153

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