GENERAL INFO

Title: /vacuum/complexes chch2cunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 12 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: -444.864004749 Eh
Zero-point correction 0.157629 Eh
Thermal correction to Energy 0.170387 Eh
Thermal correction to Enthalpy 0.171331 Eh
Thermal correction to Gibbs Free Energy 0.117148 Eh
Sum of electronic and zero-point Energies -444.706376 Eh
Sum of electronic and thermal Energies -444.693618 Eh
Sum of electronic and thermal Enthalpies -444.692673 Eh
Sum of electronic and thermal Free Energies -444.746857 Eh

Spin

S^2

S**2 before annihilation = 0.7542

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0496 -1.5999 -0.7329 5.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9014 -23.0911 -38.0843 -2.9051 -2.6790 -1.2092

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