GENERAL INFO

Title: /vacuum/complexes nme3snme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 18 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: -297.422438883 Eh
Zero-point correction 0.234798 Eh
Thermal correction to Energy 0.249047 Eh
Thermal correction to Enthalpy 0.249991 Eh
Thermal correction to Gibbs Free Energy 0.194255 Eh
Sum of electronic and zero-point Energies -297.187640 Eh
Sum of electronic and thermal Energies -297.173392 Eh
Sum of electronic and thermal Enthalpies -297.172448 Eh
Sum of electronic and thermal Free Energies -297.228184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5927 -0.0023 -0.0032 2.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5343 -54.1395 -54.1367 0.0066 0.0096 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License