GENERAL INFO

Title: Co_31a_16_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198934
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C32H22CoN4O4
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: -1897.87115452 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9925 12.9728 10.4862 16.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5784 -220.0011 -252.8880 -0.4302 -8.2162 -15.9073

JOB |

Energies

Energy Value Units
SCF Done: -1897.87115452 Eh
Zero-point correction 0.475407 Eh
Thermal correction to Energy 0.507649 Eh
Thermal correction to Enthalpy 0.508593 Eh
Thermal correction to Gibbs Free Energy 0.410868 Eh
Sum of electronic and zero-point Energies -1897.395747 Eh
Sum of electronic and thermal Energies -1897.363506 Eh
Sum of electronic and thermal Enthalpies -1897.362562 Eh
Sum of electronic and thermal Free Energies -1897.460287 Eh

Spin

S^2

S**2 before annihilation = 0.7579

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9925 12.9728 10.4862 16.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5784 -220.0011 -252.8880 -0.4302 -8.2162 -15.9073

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