GENERAL INFO

Title: //tpssh_molsimps Co_31a_18//tpssh_molsimps/Co_31a_18 VAC//tpssh_molsimps/Co_31a_18/VAC HS Co_31a_18_VAC_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197063
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H18CoN4O3
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: -1515.41020545 Eh

Spin

S^2

S**2 before annihilation = 3.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4515 9.7309 5.4151 11.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1517 -226.7313 -161.8387 2.2500 0.0537 -15.6867

JOB |

Energies

Energy Value Units
SCF Done: -1515.41020545 Eh
Zero-point correction 0.375778 Eh
Thermal correction to Energy 0.403234 Eh
Thermal correction to Enthalpy 0.404178 Eh
Thermal correction to Gibbs Free Energy 0.312465 Eh
Sum of electronic and zero-point Energies -1515.034428 Eh
Sum of electronic and thermal Energies -1515.006972 Eh
Sum of electronic and thermal Enthalpies -1515.006027 Eh
Sum of electronic and thermal Free Energies -1515.097741 Eh

Spin

S^2

S**2 before annihilation = 3.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4515 9.7309 5.4151 11.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1517 -226.7313 -161.8387 2.2500 0.0537 -15.6867

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