GENERAL INFO

Title: /vacuum/complexes sime3ptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 F 5 Pt 1 Si 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: -1027.99922450 Eh
Zero-point correction 0.119774 Eh
Thermal correction to Energy 0.136485 Eh
Thermal correction to Enthalpy 0.137429 Eh
Thermal correction to Gibbs Free Energy 0.074800 Eh
Sum of electronic and zero-point Energies -1027.879450 Eh
Sum of electronic and thermal Energies -1027.862739 Eh
Sum of electronic and thermal Enthalpies -1027.861795 Eh
Sum of electronic and thermal Free Energies -1027.924424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6971 0.1593 -0.0708 7.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9547 -111.0418 -110.9715 0.1016 -0.0623 -0.0035

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