GENERAL INFO

Title: /Copper ITS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 36 H 50 Cu 1 N 2 O 4
Calculation type: Geometry optimization TS
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: -2007.63984854 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3417 -0.3930 -1.9550 3.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4371 -229.0435 -224.4944 -4.0898 -13.0071 1.5646

JOB |

Energies

Energy Value Units
SCF Done: -2007.63984854 Eh
Zero-point correction 0.774127 Eh
Thermal correction to Energy 0.821539 Eh
Thermal correction to Enthalpy 0.822484 Eh
Thermal correction to Gibbs Free Energy 0.692931 Eh
Sum of electronic and zero-point Energies -2006.865722 Eh
Sum of electronic and thermal Energies -2006.818309 Eh
Sum of electronic and thermal Enthalpies -2006.817365 Eh
Sum of electronic and thermal Free Energies -2006.946917 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3461 -0.3953 -1.9578 3.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4470 -229.0582 -224.4666 -4.0932 -13.0246 1.5600

Report data Creative Commons License
This HTML file Creative Commons License