GENERAL INFO

Title: /vacuum/complexes fptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: F 6 Pt 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: -718.538396258 Eh
Zero-point correction 0.011522 Eh
Thermal correction to Energy 0.020466 Eh
Thermal correction to Enthalpy 0.021411 Eh
Thermal correction to Gibbs Free Energy -0.023034 Eh
Sum of electronic and zero-point Energies -718.526875 Eh
Sum of electronic and thermal Energies -718.517930 Eh
Sum of electronic and thermal Enthalpies -718.516986 Eh
Sum of electronic and thermal Free Energies -718.561430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3920 -76.3601 -76.3240 0.0004 0.0006 -0.0002

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