GENERAL INFO

Title: /vacuum/complexes iptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: F 5 I 1 Pt 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -630.154084902 Eh
Zero-point correction 0.010332 Eh
Thermal correction to Energy 0.019997 Eh
Thermal correction to Enthalpy 0.020942 Eh
Thermal correction to Gibbs Free Energy -0.027044 Eh
Sum of electronic and zero-point Energies -630.143753 Eh
Sum of electronic and thermal Energies -630.134088 Eh
Sum of electronic and thermal Enthalpies -630.133143 Eh
Sum of electronic and thermal Free Energies -630.181129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0984 -0.0001 -0.0001 4.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1000 -93.9655 -93.9648 0.0014 0.0014 0.0000

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