GENERAL INFO

Title: /vacuum/complexes chch2snme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 12 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: -201.118718127 Eh
Zero-point correction 0.149974 Eh
Thermal correction to Energy 0.161706 Eh
Thermal correction to Enthalpy 0.162650 Eh
Thermal correction to Gibbs Free Energy 0.111177 Eh
Sum of electronic and zero-point Energies -200.968744 Eh
Sum of electronic and thermal Energies -200.957012 Eh
Sum of electronic and thermal Enthalpies -200.956068 Eh
Sum of electronic and thermal Free Energies -201.007541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2575 0.0595 0.0002 0.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3588 -50.2426 -53.5690 -0.2387 0.0000 0.0019

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