GENERAL INFO

Title: /vacuum/complexes cchzncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 1 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: -1684.68815514 Eh
Zero-point correction 0.019499 Eh
Thermal correction to Energy 0.029339 Eh
Thermal correction to Enthalpy 0.030284 Eh
Thermal correction to Gibbs Free Energy -0.017996 Eh
Sum of electronic and zero-point Energies -1684.668656 Eh
Sum of electronic and thermal Energies -1684.658816 Eh
Sum of electronic and thermal Enthalpies -1684.657872 Eh
Sum of electronic and thermal Free Energies -1684.706151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7925 -0.0276 -0.0001 1.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0807 -100.5984 -100.5638 0.1465 -0.0030 -0.0007

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