GENERAL INFO

Title: 000298919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18I4
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: -513.061243746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1462 2.0291 -1.2364 3.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0535 -165.0727 -156.6585 -8.9700 -3.1931 -1.0400

JOB |

Energies

Energy Value Units
SCF Done: -513.061256851 Eh
Zero-point correction 0.266075 Eh
Thermal correction to Energy 0.286629 Eh
Thermal correction to Enthalpy 0.287573 Eh
Thermal correction to Gibbs Free Energy 0.208997 Eh
Sum of electronic and zero-point Energies -512.795182 Eh
Sum of electronic and thermal Energies -512.774628 Eh
Sum of electronic and thermal Enthalpies -512.773684 Eh
Sum of electronic and thermal Free Energies -512.852260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4344 -1.2496 -1.6620 3.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7982 -161.5100 -156.4689 -6.8859 1.9172 -0.6961

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