GENERAL INFO

Title: //tpssh_molsimps Co_3a1_22//tpssh_molsimps/Co_3a1_22 OH//tpssh_molsimps/Co_3a1_22/OH LS Co_3a1_22_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197052
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H22CoN4O3
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: -1708.20572330 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9268 17.6158 -3.1487 17.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0519 -143.9538 -200.1143 -1.8628 -4.3689 17.1232

JOB |

Energies

Energy Value Units
SCF Done: -1708.20572330 Eh
Zero-point correction 0.454629 Eh
Thermal correction to Energy 0.484263 Eh
Thermal correction to Enthalpy 0.485207 Eh
Thermal correction to Gibbs Free Energy 0.393795 Eh
Sum of electronic and zero-point Energies -1707.751095 Eh
Sum of electronic and thermal Energies -1707.721461 Eh
Sum of electronic and thermal Enthalpies -1707.720517 Eh
Sum of electronic and thermal Free Energies -1707.811928 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9268 17.6158 -3.1487 17.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0520 -143.9538 -200.1143 -1.8629 -4.3689 17.1232

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