GENERAL INFO

Title: /vacuum/complexes omecunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 12 Cu 1 N 3 O 1
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: -482.021621796 Eh
Zero-point correction 0.158127 Eh
Thermal correction to Energy 0.170890 Eh
Thermal correction to Enthalpy 0.171834 Eh
Thermal correction to Gibbs Free Energy 0.117000 Eh
Sum of electronic and zero-point Energies -481.863495 Eh
Sum of electronic and thermal Energies -481.850732 Eh
Sum of electronic and thermal Enthalpies -481.849788 Eh
Sum of electronic and thermal Free Energies -481.904622 Eh

Spin

S^2

S**2 before annihilation = 0.7541

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1404 -0.1437 1.8079 6.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6478 -20.3928 -42.0830 -0.2306 2.1337 0.1137

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