GENERAL INFO

Title: /vacuum/complexes piridinasnme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 8 H 14 N 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: -371.234070225 Eh
Zero-point correction 0.200800 Eh
Thermal correction to Energy 0.214675 Eh
Thermal correction to Enthalpy 0.215619 Eh
Thermal correction to Gibbs Free Energy 0.157972 Eh
Sum of electronic and zero-point Energies -371.033270 Eh
Sum of electronic and thermal Energies -371.019395 Eh
Sum of electronic and thermal Enthalpies -371.018451 Eh
Sum of electronic and thermal Free Energies -371.076099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1805 0.0137 -0.0265 3.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8307 -56.3753 -68.2179 -0.0328 0.2320 -0.0119

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