GENERAL INFO

Title: Co_3a1_25_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198846
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H15CoN5O5
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1680.54610935 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 9.6413 -0.0014 9.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0679 -172.4817 -227.2048 -0.0024 -34.9823 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1680.54610935 Eh
Zero-point correction 0.350172 Eh
Thermal correction to Energy 0.377227 Eh
Thermal correction to Enthalpy 0.378171 Eh
Thermal correction to Gibbs Free Energy 0.291845 Eh
Sum of electronic and zero-point Energies -1680.195938 Eh
Sum of electronic and thermal Energies -1680.168883 Eh
Sum of electronic and thermal Enthalpies -1680.167938 Eh
Sum of electronic and thermal Free Energies -1680.254264 Eh

Spin

S^2

S**2 before annihilation = 0.7573

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 9.6413 -0.0014 9.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0678 -172.4817 -227.2048 -0.0024 -34.9823 -0.0018

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