GENERAL INFO

Title: /vacuum/complexes ioso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: I 1 O 3 Os 1
Calculation type: Single point TS
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: -327.466124626 Eh
Zero-point correction 0.010273 Eh
Thermal correction to Energy 0.016170 Eh
Thermal correction to Enthalpy 0.017115 Eh
Thermal correction to Gibbs Free Energy -0.022814 Eh
Sum of electronic and zero-point Energies -327.455852 Eh
Sum of electronic and thermal Energies -327.449954 Eh
Sum of electronic and thermal Enthalpies -327.449010 Eh
Sum of electronic and thermal Free Energies -327.488938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0645 -0.0003 0.0000 2.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8665 -56.1734 -56.1721 -0.0006 0.0000 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License