GENERAL INFO

Title: /vacuum/complexes ch3-cunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 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: -406.786782422 Eh
Zero-point correction 0.151967 Eh
Thermal correction to Energy 0.163974 Eh
Thermal correction to Enthalpy 0.164918 Eh
Thermal correction to Gibbs Free Energy 0.113562 Eh
Sum of electronic and zero-point Energies -406.634816 Eh
Sum of electronic and thermal Energies -406.622809 Eh
Sum of electronic and thermal Enthalpies -406.621864 Eh
Sum of electronic and thermal Free Energies -406.673220 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0109 4.2257 1.3468 4.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.9940 -27.4471 -34.4486 -0.0190 -0.0059 -2.6430

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