GENERAL INFO

Title: /vacuum/complexes h2cunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 11 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: 2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -367.654357125 Eh
Zero-point correction 0.130874 Eh
Thermal correction to Energy 0.141165 Eh
Thermal correction to Enthalpy 0.142109 Eh
Thermal correction to Gibbs Free Energy 0.095671 Eh
Sum of electronic and zero-point Energies -367.523483 Eh
Sum of electronic and thermal Energies -367.513192 Eh
Sum of electronic and thermal Enthalpies -367.512248 Eh
Sum of electronic and thermal Free Energies -367.558686 Eh

Spin

S^2

S**2 before annihilation = 0.7529

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 1.0073 -0.0940 1.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
1.0521 -9.1698 -26.0149 0.0002 0.0000 0.4699

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