GENERAL INFO

Title: /vacuum/complexes nme3cunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 18 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: -541.052623948 Eh
Zero-point correction 0.243394 Eh
Thermal correction to Energy 0.258130 Eh
Thermal correction to Enthalpy 0.259074 Eh
Thermal correction to Gibbs Free Energy 0.202171 Eh
Sum of electronic and zero-point Energies -540.809230 Eh
Sum of electronic and thermal Energies -540.794494 Eh
Sum of electronic and thermal Enthalpies -540.793550 Eh
Sum of electronic and thermal Free Energies -540.850453 Eh

Spin

S^2

S**2 before annihilation = 0.7527

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3897 -0.0008 -0.4445 4.4122

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.1925 -25.0558 -42.7864 0.0009 -1.4946 -0.0001

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