GENERAL INFO

Title: Co_3a1_5_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198829
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H24CoN5O
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 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: -1613.54079390 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9577 0.5695 6.3980 10.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7141 -109.7351 -149.0944 8.9916 0.8716 5.6029

JOB |

Energies

Energy Value Units
SCF Done: -1613.54079390 Eh
Zero-point correction 0.476748 Eh
Thermal correction to Energy 0.505334 Eh
Thermal correction to Enthalpy 0.506278 Eh
Thermal correction to Gibbs Free Energy 0.418511 Eh
Sum of electronic and zero-point Energies -1613.064046 Eh
Sum of electronic and thermal Energies -1613.035460 Eh
Sum of electronic and thermal Enthalpies -1613.034516 Eh
Sum of electronic and thermal Free Energies -1613.122282 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9577 0.5695 6.3980 10.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7141 -109.7352 -149.0945 8.9916 0.8716 5.6029

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