GENERAL INFO

Title: /vacuum/complexes hsnme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 10 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -123.717938683 Eh
Zero-point correction 0.114963 Eh
Thermal correction to Energy 0.123779 Eh
Thermal correction to Enthalpy 0.124723 Eh
Thermal correction to Gibbs Free Energy 0.080655 Eh
Sum of electronic and zero-point Energies -123.602976 Eh
Sum of electronic and thermal Energies -123.594160 Eh
Sum of electronic and thermal Enthalpies -123.593216 Eh
Sum of electronic and thermal Free Energies -123.637284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 -0.0016 0.4120 0.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6116 -39.6145 -39.9748 0.0001 -0.0004 0.0001

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