GENERAL INFO

Title: /vacuum/complexes iwco5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 I 1 O 5 W 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -645.483688004 Eh
Zero-point correction 0.041091 Eh
Thermal correction to Energy 0.055407 Eh
Thermal correction to Enthalpy 0.056351 Eh
Thermal correction to Gibbs Free Energy -0.004773 Eh
Sum of electronic and zero-point Energies -645.442597 Eh
Sum of electronic and thermal Energies -645.428281 Eh
Sum of electronic and thermal Enthalpies -645.427337 Eh
Sum of electronic and thermal Free Energies -645.488461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1381 -0.0001 0.0008 1.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5313 -116.7325 -116.7192 -0.0030 -0.0025 0.0018

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