GENERAL INFO

Title: Co_3a1_19_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198862
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H19CoN6O3
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: 1 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: -1739.54811239 Eh

Spin

S^2

S**2 before annihilation = 0.7592

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1523 20.5296 -6.2667 21.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0513 -141.5349 -202.8720 1.9920 -6.9214 11.8741

JOB |

Energies

Energy Value Units
SCF Done: -1739.54811239 Eh
Zero-point correction 0.417800 Eh
Thermal correction to Energy 0.446964 Eh
Thermal correction to Enthalpy 0.447908 Eh
Thermal correction to Gibbs Free Energy 0.355679 Eh
Sum of electronic and zero-point Energies -1739.130313 Eh
Sum of electronic and thermal Energies -1739.101149 Eh
Sum of electronic and thermal Enthalpies -1739.100204 Eh
Sum of electronic and thermal Free Energies -1739.192434 Eh

Spin

S^2

S**2 before annihilation = 0.7592

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1523 20.5296 -6.2667 21.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0513 -141.5349 -202.8721 1.9920 -6.9214 11.8741

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