GENERAL INFO

Title: //tpssh_molsimps Co_3a1_9_//tpssh_molsimps/Co_3a1_9_ OH//tpssh_molsimps/Co_3a1_9_/OH LS Co_3a1_9_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197058
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C26H20CoN5O3
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: -1647.49394981 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4411 6.5285 -9.1130 11.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9626 -183.3864 -196.0342 15.8493 -7.3257 -16.2037

JOB |

Energies

Energy Value Units
SCF Done: -1647.49394981 Eh
Zero-point correction 0.416354 Eh
Thermal correction to Energy 0.444783 Eh
Thermal correction to Enthalpy 0.445727 Eh
Thermal correction to Gibbs Free Energy 0.357887 Eh
Sum of electronic and zero-point Energies -1647.077595 Eh
Sum of electronic and thermal Energies -1647.049167 Eh
Sum of electronic and thermal Enthalpies -1647.048223 Eh
Sum of electronic and thermal Free Energies -1647.136063 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4411 6.5285 -9.1130 11.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9625 -183.3865 -196.0342 15.8494 -7.3257 -16.2037

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