GENERAL INFO

Title: /vacuum/complexes clcunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 9 Cl 1 Cu 1 N 3
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -827.123396144 Eh
Zero-point correction 0.119277 Eh
Thermal correction to Energy 0.129850 Eh
Thermal correction to Enthalpy 0.130795 Eh
Thermal correction to Gibbs Free Energy 0.081698 Eh
Sum of electronic and zero-point Energies -827.004119 Eh
Sum of electronic and thermal Energies -826.993546 Eh
Sum of electronic and thermal Enthalpies -826.992602 Eh
Sum of electronic and thermal Free Energies -827.041699 Eh

Spin

S^2

S**2 before annihilation = 0.7530

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7224 0.0038 0.8271 8.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7563 -18.7267 -40.7013 -0.0228 -2.2846 -0.0031

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