GENERAL INFO

Title: Co_pbp_5_VAC_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198806
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C26H18CoN4O4
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 4

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: -1666.87745777 Eh

Spin

S^2

S**2 before annihilation = 3.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3477 -5.2594 12.0485 13.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3213 -258.8305 -166.1445 14.5845 -2.6103 -45.4040

JOB |

Energies

Energy Value Units
SCF Done: -1666.87745777 Eh
Zero-point correction 0.391970 Eh
Thermal correction to Energy 0.421520 Eh
Thermal correction to Enthalpy 0.422464 Eh
Thermal correction to Gibbs Free Energy 0.326958 Eh
Sum of electronic and zero-point Energies -1666.485488 Eh
Sum of electronic and thermal Energies -1666.455938 Eh
Sum of electronic and thermal Enthalpies -1666.454993 Eh
Sum of electronic and thermal Free Energies -1666.550499 Eh

Spin

S^2

S**2 before annihilation = 3.7572

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3477 -5.2594 12.0485 13.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3213 -258.8305 -166.1445 14.5845 -2.6103 -45.4040

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