GENERAL INFO

Title: /vacuum/complexes cnptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -711.562584641 Eh
Zero-point correction 0.018180 Eh
Thermal correction to Energy 0.027953 Eh
Thermal correction to Enthalpy 0.028897 Eh
Thermal correction to Gibbs Free Energy -0.017530 Eh
Sum of electronic and zero-point Energies -711.544405 Eh
Sum of electronic and thermal Energies -711.534631 Eh
Sum of electronic and thermal Enthalpies -711.533687 Eh
Sum of electronic and thermal Free Energies -711.580114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3214 0.0001 0.0006 1.3214

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4457 -81.9363 -81.9361 -0.0019 -0.0006 0.0000

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