GENERAL INFO

Title: Co_3a1_6_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198828
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H21CoN5O
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: 2 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: -1459.20986510 Eh

Spin

S^2

S**2 before annihilation = 0.7563

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0014 7.9060 7.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9139 -106.0215 -129.7140 -9.4552 -0.0023 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -1459.20986510 Eh
Zero-point correction 0.418079 Eh
Thermal correction to Energy 0.443698 Eh
Thermal correction to Enthalpy 0.444642 Eh
Thermal correction to Gibbs Free Energy 0.362439 Eh
Sum of electronic and zero-point Energies -1458.791786 Eh
Sum of electronic and thermal Energies -1458.766168 Eh
Sum of electronic and thermal Enthalpies -1458.765223 Eh
Sum of electronic and thermal Free Energies -1458.847426 Eh

Spin

S^2

S**2 before annihilation = 0.7563

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0014 7.9060 7.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9139 -106.0215 -129.7140 -9.4552 -0.0023 0.0035

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