GENERAL INFO

Title: Co_31a_19_O_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198926
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 6

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: -1739.51611706 Eh

Spin

S^2

S**2 before annihilation = 8.7706

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3381 11.2296 13.5098 18.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0332 -178.4133 -197.1557 23.1135 0.2552 -16.9297

JOB |

Energies

Energy Value Units
SCF Done: -1739.51611706 Eh
Zero-point correction 0.414839 Eh
Thermal correction to Energy 0.445358 Eh
Thermal correction to Enthalpy 0.446302 Eh
Thermal correction to Gibbs Free Energy 0.349457 Eh
Sum of electronic and zero-point Energies -1739.101278 Eh
Sum of electronic and thermal Energies -1739.070759 Eh
Sum of electronic and thermal Enthalpies -1739.069815 Eh
Sum of electronic and thermal Free Energies -1739.166660 Eh

Spin

S^2

S**2 before annihilation = 8.7706

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3381 11.2296 13.5098 18.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0332 -178.4132 -197.1556 23.1135 0.2552 -16.9298

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