GENERAL INFO

Title: /vacuum/complexes hcunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 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: -367.459534182 Eh
Zero-point correction 0.123053 Eh
Thermal correction to Energy 0.132861 Eh
Thermal correction to Enthalpy 0.133805 Eh
Thermal correction to Gibbs Free Energy 0.087464 Eh
Sum of electronic and zero-point Energies -367.336481 Eh
Sum of electronic and thermal Energies -367.326674 Eh
Sum of electronic and thermal Enthalpies -367.325729 Eh
Sum of electronic and thermal Free Energies -367.372070 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 3.4310 1.2774 3.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.3266 -23.2543 -29.7728 -0.0005 0.0000 -1.5670

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