GENERAL INFO

Title: /vacuum/complexes h2sptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 F 5 Pt 1 S 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1018.11688688 Eh
Zero-point correction 0.029069 Eh
Thermal correction to Energy 0.039365 Eh
Thermal correction to Enthalpy 0.040310 Eh
Thermal correction to Gibbs Free Energy -0.007347 Eh
Sum of electronic and zero-point Energies -1018.087818 Eh
Sum of electronic and thermal Energies -1018.077522 Eh
Sum of electronic and thermal Enthalpies -1018.076577 Eh
Sum of electronic and thermal Free Energies -1018.124234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4653 0.0016 0.3663 7.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9807 -78.5353 -79.9660 -0.0056 -1.3949 -0.0018

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