GENERAL INFO

Title: /vacuum/complexes nh2cunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 11 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: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -422.844768239 Eh
Zero-point correction 0.140601 Eh
Thermal correction to Energy 0.152932 Eh
Thermal correction to Enthalpy 0.153876 Eh
Thermal correction to Gibbs Free Energy 0.101028 Eh
Sum of electronic and zero-point Energies -422.704167 Eh
Sum of electronic and thermal Energies -422.691837 Eh
Sum of electronic and thermal Enthalpies -422.690892 Eh
Sum of electronic and thermal Free Energies -422.743741 Eh

Spin

S^2

S**2 before annihilation = 0.7595

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6354 1.9490 0.4207 3.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4362 -24.8172 -23.8642 -1.9685 -0.4169 -0.3189

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