GENERAL INFO

Title: TS3c-d_prima
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Funes-Ardoiz, Ignacio
Formula: C 10 H 9 Cu 1 N 2 O 2
Calculation type: Geometry optimization TS
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -842.443092692 Eh

Spin

S^2

S**2 before annihilation = 0.8429

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9141 11.1074 2.5292 11.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0576 -73.9819 -94.2541 4.5672 -1.8935 -7.2086

JOB |

Energies

Energy Value Units
SCF Done: -842.443092692 Eh
Zero-point correction 0.176416 Eh
Thermal correction to Energy 0.189076 Eh
Thermal correction to Enthalpy 0.190020 Eh
Thermal correction to Gibbs Free Energy 0.136160 Eh
Sum of electronic and zero-point Energies -842.266677 Eh
Sum of electronic and thermal Energies -842.254017 Eh
Sum of electronic and thermal Enthalpies -842.253073 Eh
Sum of electronic and thermal Free Energies -842.306932 Eh

Spin

S^2

S**2 before annihilation = 0.8429

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8952 9.8573 2.4268 10.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5026 -72.3174 -94.3671 4.6047 -1.7169 -7.2966

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