GENERAL INFO

Title: /vacuum/complexes nchzncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 1 Cl 3 N 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: -1701.42988285 Eh
Zero-point correction 0.019975 Eh
Thermal correction to Energy 0.028482 Eh
Thermal correction to Enthalpy 0.029426 Eh
Thermal correction to Gibbs Free Energy -0.016120 Eh
Sum of electronic and zero-point Energies -1701.409908 Eh
Sum of electronic and thermal Energies -1701.401401 Eh
Sum of electronic and thermal Enthalpies -1701.400457 Eh
Sum of electronic and thermal Free Energies -1701.446003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2642 -0.8104 0.0001 7.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4108 -87.7721 -88.1917 -4.2936 0.0005 -0.0001

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