GENERAL INFO

Title: /vacuum/complexes nchcucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 1 Cu 1 N 2
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -383.670356008 Eh
Zero-point correction 0.025708 Eh
Thermal correction to Energy 0.032135 Eh
Thermal correction to Enthalpy 0.033079 Eh
Thermal correction to Gibbs Free Energy 0.000914 Eh
Sum of electronic and zero-point Energies -383.644648 Eh
Sum of electronic and thermal Energies -383.638221 Eh
Sum of electronic and thermal Enthalpies -383.637277 Eh
Sum of electronic and thermal Free Energies -383.669442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 0.1784 11.9828 11.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5018 -35.5016 -32.4039 0.0000 -0.0003 0.0297

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