GENERAL INFO

Title: /vacuum/complexes sptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: F 5 Pt 1 S 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: -3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1016.65978446 Eh
Zero-point correction 0.009577 Eh
Thermal correction to Energy 0.019447 Eh
Thermal correction to Enthalpy 0.020391 Eh
Thermal correction to Gibbs Free Energy -0.026511 Eh
Sum of electronic and zero-point Energies -1016.650208 Eh
Sum of electronic and thermal Energies -1016.640337 Eh
Sum of electronic and thermal Enthalpies -1016.639393 Eh
Sum of electronic and thermal Free Energies -1016.686295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9376 0.0004 -0.0004 4.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8649 -96.9000 -96.8997 -0.0025 0.0009 -0.0001

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