GENERAL INFO

Title: /vacuum/complexes ch3-ptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 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: -658.596942395 Eh
Zero-point correction 0.045551 Eh
Thermal correction to Energy 0.055697 Eh
Thermal correction to Enthalpy 0.056641 Eh
Thermal correction to Gibbs Free Energy 0.009304 Eh
Sum of electronic and zero-point Energies -658.551391 Eh
Sum of electronic and thermal Energies -658.541245 Eh
Sum of electronic and thermal Enthalpies -658.540301 Eh
Sum of electronic and thermal Free Energies -658.587638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1050 -0.0142 -0.1432 4.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1236 -80.8752 -80.8442 -0.0194 -0.0993 -0.0025

Report data Creative Commons License
This HTML file Creative Commons License