GENERAL INFO

Title: /1Co/E_h2o_h2o_iii 1Co_H2O-III-LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194549
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H28CoN4O2
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: 3 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: -1064.56646958 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9680 -0.9830 3.6302 7.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5738 -74.6302 -79.0881 -4.4371 -6.9437 2.4450

JOB |

Energies

Energy Value Units
SCF Done: -1064.56646958 Eh
Zero-point correction 0.443359 Eh
Thermal correction to Energy 0.463155 Eh
Thermal correction to Enthalpy 0.464099 Eh
Thermal correction to Gibbs Free Energy 0.399256 Eh
Sum of electronic and zero-point Energies -1064.123111 Eh
Sum of electronic and thermal Energies -1064.103314 Eh
Sum of electronic and thermal Enthalpies -1064.102370 Eh
Sum of electronic and thermal Free Energies -1064.167214 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9680 -0.9830 3.6302 7.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5738 -74.6302 -79.0881 -4.4371 -6.9437 2.4449

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