GENERAL INFO

Title: //tpssh_molsimps Co_3a1_13//tpssh_molsimps/Co_3a1_13 OH//tpssh_molsimps/Co_3a1_13/OH LS Co_3a1_13_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197149
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H21CoN6O4
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: -1930.55518791 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2564 17.0355 8.1319 18.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9116 -218.8541 -231.2294 -5.2604 0.5262 29.8404

JOB |

Energies

Energy Value Units
SCF Done: -1930.55518791 Eh
Zero-point correction 0.462286 Eh
Thermal correction to Energy 0.494463 Eh
Thermal correction to Enthalpy 0.495407 Eh
Thermal correction to Gibbs Free Energy 0.399143 Eh
Sum of electronic and zero-point Energies -1930.092901 Eh
Sum of electronic and thermal Energies -1930.060725 Eh
Sum of electronic and thermal Enthalpies -1930.059781 Eh
Sum of electronic and thermal Free Energies -1930.156045 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2564 17.0356 8.1319 18.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9114 -218.8541 -231.2294 -5.2604 0.5262 29.8403

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