GENERAL INFO

Title: /Copper metallocarbene
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 30 H 40 Cu 1 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RB97D - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -1622.71367593 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5507 0.7184 1.4949 3.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7239 -195.9053 -177.4612 1.2573 -11.7787 -1.8075

JOB |

Energies

Energy Value Units
SCF Done: -1622.71367593 Eh
Zero-point correction 0.628165 Eh
Thermal correction to Energy 0.666372 Eh
Thermal correction to Enthalpy 0.667316 Eh
Thermal correction to Gibbs Free Energy 0.558800 Eh
Sum of electronic and zero-point Energies -1622.085511 Eh
Sum of electronic and thermal Energies -1622.047304 Eh
Sum of electronic and thermal Enthalpies -1622.046359 Eh
Sum of electronic and thermal Free Energies -1622.154876 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5316 1.0002 0.7629 2.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8666 -195.4994 -181.9475 -2.5436 -9.6459 2.5350

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