GENERAL INFO

Title: /vacuum/complexes cchcunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 10 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: -443.621595313 Eh
Zero-point correction 0.135931 Eh
Thermal correction to Energy 0.147835 Eh
Thermal correction to Enthalpy 0.148779 Eh
Thermal correction to Gibbs Free Energy 0.097070 Eh
Sum of electronic and zero-point Energies -443.485664 Eh
Sum of electronic and thermal Energies -443.473760 Eh
Sum of electronic and thermal Enthalpies -443.472816 Eh
Sum of electronic and thermal Free Energies -443.524526 Eh

Spin

S^2

S**2 before annihilation = 0.7535

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4217 -0.0014 0.5317 6.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.7093 -19.2217 -40.8849 -0.0048 -1.1386 -0.0019

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