GENERAL INFO

Title: Co_3a1_3_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198838
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H22CoN6O
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 2

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: -1628.87978793 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3335 -1.1308 10.0234 10.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0751 -113.5486 -147.3194 -4.6974 0.0182 0.8308

JOB |

Energies

Energy Value Units
SCF Done: -1628.87978793 Eh
Zero-point correction 0.452296 Eh
Thermal correction to Energy 0.480525 Eh
Thermal correction to Enthalpy 0.481470 Eh
Thermal correction to Gibbs Free Energy 0.393292 Eh
Sum of electronic and zero-point Energies -1628.427492 Eh
Sum of electronic and thermal Energies -1628.399263 Eh
Sum of electronic and thermal Enthalpies -1628.398318 Eh
Sum of electronic and thermal Free Energies -1628.486496 Eh

Spin

S^2

S**2 before annihilation = 0.7570

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3335 -1.1308 10.0234 10.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0751 -113.5485 -147.3193 -4.6974 0.0182 0.8308

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