GENERAL INFO

Title: //tpssh_molsimps Co_3a1_27//tpssh_molsimps/Co_3a1_27 VAC//tpssh_molsimps/Co_3a1_27/VAC HS Co_3a1_27_VAC_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197223
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H14CoN4O4
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: -1435.75263780 Eh

Spin

S^2

S**2 before annihilation = 3.7563

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4895 -2.9004 -2.4463 5.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2356 -147.9980 -224.3947 -17.9683 2.3270 31.4103

JOB |

Energies

Energy Value Units
SCF Done: -1435.75263780 Eh
Zero-point correction 0.310062 Eh
Thermal correction to Energy 0.335165 Eh
Thermal correction to Enthalpy 0.336109 Eh
Thermal correction to Gibbs Free Energy 0.249067 Eh
Sum of electronic and zero-point Energies -1435.442576 Eh
Sum of electronic and thermal Energies -1435.417473 Eh
Sum of electronic and thermal Enthalpies -1435.416529 Eh
Sum of electronic and thermal Free Energies -1435.503571 Eh

Spin

S^2

S**2 before annihilation = 3.7563

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4895 -2.9004 -2.4463 5.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2356 -147.9980 -224.3947 -17.9683 2.3270 31.4103

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