GENERAL INFO

Title: /vacuum/complexes omezncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Cl 3 O 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1723.08081046 Eh
Zero-point correction 0.042142 Eh
Thermal correction to Energy 0.052633 Eh
Thermal correction to Enthalpy 0.053577 Eh
Thermal correction to Gibbs Free Energy 0.003043 Eh
Sum of electronic and zero-point Energies -1723.038668 Eh
Sum of electronic and thermal Energies -1723.028177 Eh
Sum of electronic and thermal Enthalpies -1723.027233 Eh
Sum of electronic and thermal Free Energies -1723.077768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8944 0.0047 1.0288 2.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5076 -100.8387 -96.1382 0.0033 3.2803 -0.0023

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