GENERAL INFO

Title: /vacuum/complexes fenilzncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 5 Cl 3 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1839.59520362 Eh
Zero-point correction 0.090829 Eh
Thermal correction to Energy 0.102355 Eh
Thermal correction to Enthalpy 0.103299 Eh
Thermal correction to Gibbs Free Energy 0.050218 Eh
Sum of electronic and zero-point Energies -1839.504375 Eh
Sum of electronic and thermal Energies -1839.492849 Eh
Sum of electronic and thermal Enthalpies -1839.491905 Eh
Sum of electronic and thermal Free Energies -1839.544986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5397 -0.2236 0.0063 8.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6474 -124.2085 -127.3320 0.6114 -0.0385 -0.0197

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