GENERAL INFO

Title: Co_31a_10_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198944
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H22CoN4O3
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 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: -1784.47917639 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0073 9.5298 -6.1541 12.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5960 -212.2734 -212.8174 -9.0088 1.7943 -3.4581

JOB |

Energies

Energy Value Units
SCF Done: -1784.47917639 Eh
Zero-point correction 0.463825 Eh
Thermal correction to Energy 0.494709 Eh
Thermal correction to Enthalpy 0.495654 Eh
Thermal correction to Gibbs Free Energy 0.400311 Eh
Sum of electronic and zero-point Energies -1784.015351 Eh
Sum of electronic and thermal Energies -1783.984467 Eh
Sum of electronic and thermal Enthalpies -1783.983523 Eh
Sum of electronic and thermal Free Energies -1784.078866 Eh

Spin

S^2

S**2 before annihilation = 0.7577

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0073 9.5298 -6.1541 12.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5960 -212.2734 -212.8174 -9.0088 1.7943 -3.4581

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