GENERAL INFO

Title: Co_3a1_22_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198853
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H21CoN4O3
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 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: -1707.53238602 Eh

Spin

S^2

S**2 before annihilation = 0.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 17.4008 -2.3917 17.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1226 -139.0251 -202.0790 0.0032 -0.0027 15.9478

JOB |

Energies

Energy Value Units
SCF Done: -1707.53238602 Eh
Zero-point correction 0.443261 Eh
Thermal correction to Energy 0.472472 Eh
Thermal correction to Enthalpy 0.473417 Eh
Thermal correction to Gibbs Free Energy 0.381827 Eh
Sum of electronic and zero-point Energies -1707.089125 Eh
Sum of electronic and thermal Energies -1707.059914 Eh
Sum of electronic and thermal Enthalpies -1707.058969 Eh
Sum of electronic and thermal Free Energies -1707.150559 Eh

Spin

S^2

S**2 before annihilation = 0.7571

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 17.4008 -2.3917 17.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1226 -139.0251 -202.0789 0.0032 -0.0027 15.9478

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