GENERAL INFO

Title: /vacuum/complexes pf3zncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 F 3 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: -2249.00518698 Eh
Zero-point correction 0.011545 Eh
Thermal correction to Energy 0.024008 Eh
Thermal correction to Enthalpy 0.024952 Eh
Thermal correction to Gibbs Free Energy -0.033890 Eh
Sum of electronic and zero-point Energies -2248.993642 Eh
Sum of electronic and thermal Energies -2248.981179 Eh
Sum of electronic and thermal Enthalpies -2248.980235 Eh
Sum of electronic and thermal Free Energies -2249.039077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6705 -0.0002 -0.6621 3.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9830 -102.0232 -83.9755 -0.0004 3.2537 0.0000

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