GENERAL INFO

Title: /vacuum/complexes shptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1017.49817819 Eh
Zero-point correction 0.018565 Eh
Thermal correction to Energy 0.028759 Eh
Thermal correction to Enthalpy 0.029703 Eh
Thermal correction to Gibbs Free Energy -0.017768 Eh
Sum of electronic and zero-point Energies -1017.479613 Eh
Sum of electronic and thermal Energies -1017.469419 Eh
Sum of electronic and thermal Enthalpies -1017.468475 Eh
Sum of electronic and thermal Free Energies -1017.515947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5096 0.6798 0.0062 1.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8460 -84.9007 -88.4883 2.5808 0.0240 0.0337

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