GENERAL INFO

Title: /vacuum/complexes omecuch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 6 Cu 1 O 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -352.461854473 Eh
Zero-point correction 0.073762 Eh
Thermal correction to Energy 0.080943 Eh
Thermal correction to Enthalpy 0.081887 Eh
Thermal correction to Gibbs Free Energy 0.041401 Eh
Sum of electronic and zero-point Energies -352.388092 Eh
Sum of electronic and thermal Energies -352.380911 Eh
Sum of electronic and thermal Enthalpies -352.379967 Eh
Sum of electronic and thermal Free Energies -352.420454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3357 1.0510 -0.0007 1.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9378 -40.5975 -39.1037 -3.4348 -0.0035 -0.0005

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