GENERAL INFO

Title: /vacuum/complexes nh2ptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 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: -674.629641987 Eh
Zero-point correction 0.035254 Eh
Thermal correction to Energy 0.045200 Eh
Thermal correction to Enthalpy 0.046144 Eh
Thermal correction to Gibbs Free Energy -0.000831 Eh
Sum of electronic and zero-point Energies -674.594388 Eh
Sum of electronic and thermal Energies -674.584442 Eh
Sum of electronic and thermal Enthalpies -674.583498 Eh
Sum of electronic and thermal Free Energies -674.630472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7132 -0.0005 0.1542 2.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9799 -78.5354 -83.0851 -0.0013 2.1007 0.0023

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