GENERAL INFO

Title: /vacuum/complexes iincl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 2 I 1 In 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: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -933.857670437 Eh
Zero-point correction 0.002692 Eh
Thermal correction to Energy 0.009082 Eh
Thermal correction to Enthalpy 0.010026 Eh
Thermal correction to Gibbs Free Energy -0.032602 Eh
Sum of electronic and zero-point Energies -933.854979 Eh
Sum of electronic and thermal Energies -933.848589 Eh
Sum of electronic and thermal Enthalpies -933.847645 Eh
Sum of electronic and thermal Free Energies -933.890272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.8427 0.0000 0.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2713 -65.5817 -67.5923 -0.0015 0.0000 0.0000

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