GENERAL INFO

Title: /vacuum/complexes fenilcunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 14 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: -598.533197924 Eh
Zero-point correction 0.206340 Eh
Thermal correction to Energy 0.221340 Eh
Thermal correction to Enthalpy 0.222284 Eh
Thermal correction to Gibbs Free Energy 0.161317 Eh
Sum of electronic and zero-point Energies -598.326858 Eh
Sum of electronic and thermal Energies -598.311858 Eh
Sum of electronic and thermal Enthalpies -598.310914 Eh
Sum of electronic and thermal Free Energies -598.371881 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9247 -0.0007 -0.4757 8.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2623 -47.8833 -56.9806 -0.0524 2.1545 0.2016

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