GENERAL INFO

Title: /vacuum/complexes pcl3znnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Cl 3 N 1 P 1 Zn 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: 2 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -2005.04996330 Eh
Zero-point correction 0.046091 Eh
Thermal correction to Energy 0.055857 Eh
Thermal correction to Enthalpy 0.056801 Eh
Thermal correction to Gibbs Free Energy 0.006832 Eh
Sum of electronic and zero-point Energies -2005.003872 Eh
Sum of electronic and thermal Energies -2004.994107 Eh
Sum of electronic and thermal Enthalpies -2004.993162 Eh
Sum of electronic and thermal Free Energies -2005.043131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5885 0.0182 0.0000 11.5885

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.1286 -54.7723 -54.8524 -0.0166 0.0000 0.0000

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