GENERAL INFO

Title: Co_3a1_24_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198849
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H17CoN4O3
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: -1400.21135637 Eh

Spin

S^2

S**2 before annihilation = 0.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 16.1950 6.8042 17.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8557 -147.4594 -136.6343 -0.0089 0.0019 16.6910

JOB |

Energies

Energy Value Units
SCF Done: -1400.21135637 Eh
Zero-point correction 0.350205 Eh
Thermal correction to Energy 0.373911 Eh
Thermal correction to Enthalpy 0.374855 Eh
Thermal correction to Gibbs Free Energy 0.296632 Eh
Sum of electronic and zero-point Energies -1399.861151 Eh
Sum of electronic and thermal Energies -1399.837446 Eh
Sum of electronic and thermal Enthalpies -1399.836502 Eh
Sum of electronic and thermal Free Energies -1399.914725 Eh

Spin

S^2

S**2 before annihilation = 0.7571

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 16.1950 6.8042 17.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8557 -147.4594 -136.6343 -0.0089 0.0019 16.6910

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