GENERAL INFO

Title: Co_3a1_23_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198850
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H20CoN4O3
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 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: -1554.54535298 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3345 17.1112 1.8327 18.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3330 -157.4709 -166.5398 5.8648 6.1255 19.4328

JOB |

Energies

Energy Value Units
SCF Done: -1554.54535298 Eh
Zero-point correction 0.408307 Eh
Thermal correction to Energy 0.435104 Eh
Thermal correction to Enthalpy 0.436049 Eh
Thermal correction to Gibbs Free Energy 0.351935 Eh
Sum of electronic and zero-point Energies -1554.137045 Eh
Sum of electronic and thermal Energies -1554.110248 Eh
Sum of electronic and thermal Enthalpies -1554.109304 Eh
Sum of electronic and thermal Free Energies -1554.193418 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3345 17.1112 1.8327 18.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3330 -157.4709 -166.5398 5.8648 6.1255 19.4328

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