GENERAL INFO

Title: /vacuum/complexes pcl3snme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Cl 3 P 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: -1844.87916637 Eh
Zero-point correction 0.115239 Eh
Thermal correction to Energy 0.129685 Eh
Thermal correction to Enthalpy 0.130630 Eh
Thermal correction to Gibbs Free Energy 0.070325 Eh
Sum of electronic and zero-point Energies -1844.763928 Eh
Sum of electronic and thermal Energies -1844.749481 Eh
Sum of electronic and thermal Enthalpies -1844.748537 Eh
Sum of electronic and thermal Free Energies -1844.808841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8157 -0.0025 0.0094 2.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4900 -76.5232 -76.5178 0.0033 -0.0126 0.0046

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