GENERAL INFO

Title: /vacuum/complexes pcl3zncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 6 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3330.01574503 Eh
Zero-point correction 0.007862 Eh
Thermal correction to Energy 0.021763 Eh
Thermal correction to Enthalpy 0.022707 Eh
Thermal correction to Gibbs Free Energy -0.043165 Eh
Sum of electronic and zero-point Energies -3330.007883 Eh
Sum of electronic and thermal Energies -3329.993982 Eh
Sum of electronic and thermal Enthalpies -3329.993038 Eh
Sum of electronic and thermal Free Energies -3330.058910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2957 0.0117 -0.0020 5.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1888 -126.3307 -126.2965 -0.0700 0.0033 0.0021

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