GENERAL INFO

Title: /vacuum/complexes ofenocunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 13 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: 2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -596.562174414 Eh
Zero-point correction 0.189824 Eh
Thermal correction to Energy 0.203484 Eh
Thermal correction to Enthalpy 0.204428 Eh
Thermal correction to Gibbs Free Energy 0.147505 Eh
Sum of electronic and zero-point Energies -596.372350 Eh
Sum of electronic and thermal Energies -596.358691 Eh
Sum of electronic and thermal Enthalpies -596.357747 Eh
Sum of electronic and thermal Free Energies -596.414670 Eh

Spin

S^2

S**2 before annihilation = 0.7525

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8575 1.4615 -0.0252 7.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.0306 -30.7348 -45.8693 3.4978 -0.1414 0.0544

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