GENERAL INFO

Title: /vacuum/complexes ph3snme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 12 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: -466.044077200 Eh
Zero-point correction 0.136733 Eh
Thermal correction to Energy 0.148633 Eh
Thermal correction to Enthalpy 0.149577 Eh
Thermal correction to Gibbs Free Energy 0.097437 Eh
Sum of electronic and zero-point Energies -465.907344 Eh
Sum of electronic and thermal Energies -465.895444 Eh
Sum of electronic and thermal Enthalpies -465.894500 Eh
Sum of electronic and thermal Free Energies -465.946640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3579 -0.0004 0.0005 3.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1272 -43.4708 -43.4775 0.0022 0.0000 0.0017

Report data Creative Commons License
This HTML file Creative Commons License