GENERAL INFO

Title: Co_32a_33_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198875
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C22H15CoN6O4
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 1

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: -1622.10722359 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2839 10.5958 9.0740 15.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8137 -220.1474 -171.7921 2.1348 -21.8130 -13.2462

JOB |

Energies

Energy Value Units
SCF Done: -1622.10722359 Eh
Zero-point correction 0.348210 Eh
Thermal correction to Energy 0.373992 Eh
Thermal correction to Enthalpy 0.374936 Eh
Thermal correction to Gibbs Free Energy 0.293276 Eh
Sum of electronic and zero-point Energies -1621.759014 Eh
Sum of electronic and thermal Energies -1621.733231 Eh
Sum of electronic and thermal Enthalpies -1621.732287 Eh
Sum of electronic and thermal Free Energies -1621.813948 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2839 10.5958 9.0740 15.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8138 -220.1474 -171.7921 2.1348 -21.8130 -13.2462

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