GENERAL INFO

Title: /vacuum/complexes fenilclsnme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 9 H 13 Cl 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -814.380791333 Eh
Zero-point correction 0.189020 Eh
Thermal correction to Energy 0.204131 Eh
Thermal correction to Enthalpy 0.205075 Eh
Thermal correction to Gibbs Free Energy 0.143981 Eh
Sum of electronic and zero-point Energies -814.191772 Eh
Sum of electronic and thermal Energies -814.176660 Eh
Sum of electronic and thermal Enthalpies -814.175716 Eh
Sum of electronic and thermal Free Energies -814.236810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4896 0.0117 -0.0186 2.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3660 -80.8068 -89.0925 0.1147 -0.0865 -0.0150

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