GENERAL INFO

Title: /vacuum/complexes xesnme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Sn 1 Xe 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: -138.410425920 Eh
Zero-point correction 0.109316 Eh
Thermal correction to Energy 0.120219 Eh
Thermal correction to Enthalpy 0.121163 Eh
Thermal correction to Gibbs Free Energy 0.068009 Eh
Sum of electronic and zero-point Energies -138.301110 Eh
Sum of electronic and thermal Energies -138.290207 Eh
Sum of electronic and thermal Enthalpies -138.289263 Eh
Sum of electronic and thermal Free Energies -138.342417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6646 0.0024 -0.0010 3.6646

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3960 -48.0761 -48.0720 0.0012 -0.0010 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License