GENERAL INFO

Title: /vacuum/complexes cchsnme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 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: -199.876646686 Eh
Zero-point correction 0.126794 Eh
Thermal correction to Energy 0.138201 Eh
Thermal correction to Enthalpy 0.139146 Eh
Thermal correction to Gibbs Free Energy 0.088664 Eh
Sum of electronic and zero-point Energies -199.749853 Eh
Sum of electronic and thermal Energies -199.738445 Eh
Sum of electronic and thermal Enthalpies -199.737501 Eh
Sum of electronic and thermal Free Energies -199.787982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0743 0.0001 -0.0002 1.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5427 -50.6064 -50.6074 0.0024 -0.0006 0.0008

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