GENERAL INFO

Title: /vacuum/complexes pme3snme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 18 P 1 Sn 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: -584.045363867 Eh
Zero-point correction 0.224686 Eh
Thermal correction to Energy 0.240293 Eh
Thermal correction to Enthalpy 0.241238 Eh
Thermal correction to Gibbs Free Energy 0.181833 Eh
Sum of electronic and zero-point Energies -583.820678 Eh
Sum of electronic and thermal Energies -583.805071 Eh
Sum of electronic and thermal Enthalpies -583.804126 Eh
Sum of electronic and thermal Free Energies -583.863531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6049 0.0018 0.0011 3.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9092 -60.7620 -60.7613 -0.0026 0.0045 0.0016

Report data Creative Commons License
This HTML file Creative Commons License