GENERAL INFO

Title: /vacuum/complexes nme3ptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 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: -793.252776877 Eh
Zero-point correction 0.135980 Eh
Thermal correction to Energy 0.149090 Eh
Thermal correction to Enthalpy 0.150035 Eh
Thermal correction to Gibbs Free Energy 0.096158 Eh
Sum of electronic and zero-point Energies -793.116797 Eh
Sum of electronic and thermal Energies -793.103687 Eh
Sum of electronic and thermal Enthalpies -793.102742 Eh
Sum of electronic and thermal Free Energies -793.156619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4447 0.2591 -0.0651 9.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7475 -90.9842 -91.0879 -0.8448 0.2039 -0.0255

Report data Creative Commons License
This HTML file Creative Commons License