GENERAL INFO

Title: /vacuum/complexes fenilptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 5 F 5 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: -850.363297591 Eh
Zero-point correction 0.099017 Eh
Thermal correction to Energy 0.112021 Eh
Thermal correction to Enthalpy 0.112965 Eh
Thermal correction to Gibbs Free Energy 0.058406 Eh
Sum of electronic and zero-point Energies -850.264280 Eh
Sum of electronic and thermal Energies -850.251276 Eh
Sum of electronic and thermal Enthalpies -850.250332 Eh
Sum of electronic and thermal Free Energies -850.304892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6163 0.0000 0.0000 6.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6865 -106.6236 -111.5083 0.0001 -0.0001 -0.0018

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