GENERAL INFO

Title: /vacuum/complexes pme3zncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Cl 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: -2069.13154914 Eh
Zero-point correction 0.117083 Eh
Thermal correction to Energy 0.132010 Eh
Thermal correction to Enthalpy 0.132954 Eh
Thermal correction to Gibbs Free Energy 0.070674 Eh
Sum of electronic and zero-point Energies -2069.014466 Eh
Sum of electronic and thermal Energies -2068.999539 Eh
Sum of electronic and thermal Enthalpies -2068.998595 Eh
Sum of electronic and thermal Free Energies -2069.060875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6002 0.0162 -0.1238 9.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2205 -111.1442 -111.1475 -0.0465 0.3595 0.0056

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