GENERAL INFO

Title: /vacuum/complexes fenilno2cunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 13 Cu 1 N 4 O 2
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: -803.036287478 Eh
Zero-point correction 0.209072 Eh
Thermal correction to Energy 0.226507 Eh
Thermal correction to Enthalpy 0.227452 Eh
Thermal correction to Gibbs Free Energy 0.160021 Eh
Sum of electronic and zero-point Energies -802.827215 Eh
Sum of electronic and thermal Energies -802.809780 Eh
Sum of electronic and thermal Enthalpies -802.808836 Eh
Sum of electronic and thermal Free Energies -802.876266 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.9558 0.0171 -0.3790 18.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4633 -60.2239 -73.2125 0.2111 -2.5999 0.9818

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