GENERAL INFO

Title: /vacuum/complexes hesnme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 He 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: -125.767766875 Eh
Zero-point correction 0.108927 Eh
Thermal correction to Energy 0.120014 Eh
Thermal correction to Enthalpy 0.120959 Eh
Thermal correction to Gibbs Free Energy 0.068324 Eh
Sum of electronic and zero-point Energies -125.658840 Eh
Sum of electronic and thermal Energies -125.647753 Eh
Sum of electronic and thermal Enthalpies -125.646808 Eh
Sum of electronic and thermal Free Energies -125.699443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0165 -0.0156 -0.3204 0.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0798 -28.1067 -29.5702 -0.0020 -0.0058 0.0071

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