GENERAL INFO

Title: /vacuum/complexes fenilsnme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 9 H 14 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: -354.785194273 Eh
Zero-point correction 0.198544 Eh
Thermal correction to Energy 0.212460 Eh
Thermal correction to Enthalpy 0.213404 Eh
Thermal correction to Gibbs Free Energy 0.155574 Eh
Sum of electronic and zero-point Energies -354.586650 Eh
Sum of electronic and thermal Energies -354.572734 Eh
Sum of electronic and thermal Enthalpies -354.571790 Eh
Sum of electronic and thermal Free Energies -354.629620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3168 0.0133 -0.0156 0.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3969 -70.4943 -77.8837 -0.1117 0.0957 -0.0118

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