GENERAL INFO

Title: Co_oct_desorbed_3_O_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198814
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H17CoN5O5
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 6

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: -1757.97595668 Eh

Spin

S^2

S**2 before annihilation = 8.7698

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7092 -5.2868 19.8112 22.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7977 -256.1563 -182.8979 -34.5130 13.1087 6.7960

JOB |

Energies

Energy Value Units
SCF Done: -1757.97595668 Eh
Zero-point correction 0.380983 Eh
Thermal correction to Energy 0.412146 Eh
Thermal correction to Enthalpy 0.413090 Eh
Thermal correction to Gibbs Free Energy 0.313606 Eh
Sum of electronic and zero-point Energies -1757.594973 Eh
Sum of electronic and thermal Energies -1757.563811 Eh
Sum of electronic and thermal Enthalpies -1757.562867 Eh
Sum of electronic and thermal Free Energies -1757.662351 Eh

Spin

S^2

S**2 before annihilation = 8.7698

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7092 -5.2868 19.8112 22.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7978 -256.1563 -182.8980 -34.5130 13.1087 6.7960

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