GENERAL INFO

Title: /vacuum/complexes h2snme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 11 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: -124.037823782 Eh
Zero-point correction 0.120040 Eh
Thermal correction to Energy 0.132063 Eh
Thermal correction to Enthalpy 0.133007 Eh
Thermal correction to Gibbs Free Energy 0.079745 Eh
Sum of electronic and zero-point Energies -123.917783 Eh
Sum of electronic and thermal Energies -123.905761 Eh
Sum of electronic and thermal Enthalpies -123.904817 Eh
Sum of electronic and thermal Free Energies -123.958079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.0064 0.0364 0.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2362 -28.9725 -29.4780 0.0200 0.0011 -0.0389

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