GENERAL INFO

Title: /vacuum/complexes piridinaptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 5 F 5 N 1 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -867.055451899 Eh
Zero-point correction 0.101801 Eh
Thermal correction to Energy 0.114474 Eh
Thermal correction to Enthalpy 0.115418 Eh
Thermal correction to Gibbs Free Energy 0.061734 Eh
Sum of electronic and zero-point Energies -866.953651 Eh
Sum of electronic and thermal Energies -866.940978 Eh
Sum of electronic and thermal Enthalpies -866.940034 Eh
Sum of electronic and thermal Free Energies -866.993718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8342 0.0012 0.0011 11.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5847 -94.0818 -104.0071 -0.0052 -0.0068 0.0007

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