GENERAL INFO

Title: Co_31a_22_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198917
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: -1707.53375509 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3679 1.4355 -16.2435 17.1676

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8406 -169.7356 -200.2058 -13.7168 -12.5933 6.8823

JOB |

Energies

Energy Value Units
SCF Done: -1707.53375509 Eh
Zero-point correction 0.443015 Eh
Thermal correction to Energy 0.472247 Eh
Thermal correction to Enthalpy 0.473191 Eh
Thermal correction to Gibbs Free Energy 0.381951 Eh
Sum of electronic and zero-point Energies -1707.090740 Eh
Sum of electronic and thermal Energies -1707.061508 Eh
Sum of electronic and thermal Enthalpies -1707.060564 Eh
Sum of electronic and thermal Free Energies -1707.151804 Eh

Spin

S^2

S**2 before annihilation = 0.7583

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3679 1.4355 -16.2435 17.1676

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8407 -169.7356 -200.2058 -13.7169 -12.5933 6.8823

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