GENERAL INFO

Title: /vacuum/complexes nh3ptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 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: -675.314422058 Eh
Zero-point correction 0.049985 Eh
Thermal correction to Energy 0.060073 Eh
Thermal correction to Enthalpy 0.061017 Eh
Thermal correction to Gibbs Free Energy 0.012935 Eh
Sum of electronic and zero-point Energies -675.264437 Eh
Sum of electronic and thermal Energies -675.254349 Eh
Sum of electronic and thermal Enthalpies -675.253405 Eh
Sum of electronic and thermal Free Energies -675.301487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9082 0.2695 0.8926 7.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5857 -72.9550 -72.6781 0.7165 2.4030 0.0697

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