GENERAL INFO

Title: /vacuum/complexes nchcunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 10 Cu 1 N 4
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: 2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -459.964873029 Eh
Zero-point correction 0.137429 Eh
Thermal correction to Energy 0.149035 Eh
Thermal correction to Enthalpy 0.149979 Eh
Thermal correction to Gibbs Free Energy 0.099084 Eh
Sum of electronic and zero-point Energies -459.827444 Eh
Sum of electronic and thermal Energies -459.815838 Eh
Sum of electronic and thermal Enthalpies -459.814894 Eh
Sum of electronic and thermal Free Energies -459.865789 Eh

Spin

S^2

S**2 before annihilation = 0.7525

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0103 0.0003 0.1974 0.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
8.6056 -10.0387 -35.1863 0.0001 -0.4094 -0.0005

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