GENERAL INFO

Title: /vacuum/complexes clptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 1 F 5 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: -1078.91702575 Eh
Zero-point correction 0.010739 Eh
Thermal correction to Energy 0.020098 Eh
Thermal correction to Enthalpy 0.021042 Eh
Thermal correction to Gibbs Free Energy -0.024781 Eh
Sum of electronic and zero-point Energies -1078.906287 Eh
Sum of electronic and thermal Energies -1078.896927 Eh
Sum of electronic and thermal Enthalpies -1078.895983 Eh
Sum of electronic and thermal Free Energies -1078.941807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1484 0.0000 0.0000 0.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4421 -84.8428 -84.8424 -0.0006 -0.0003 0.0000

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