GENERAL INFO

Title: Co_3a1_5_O_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198831
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H23CoN5O
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: 2 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: -1612.82653629 Eh

Spin

S^2

S**2 before annihilation = 8.7690

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4005 0.1568 5.5799 7.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0199 -106.2250 -153.5171 7.9827 4.2309 6.3396

JOB |

Energies

Energy Value Units
SCF Done: -1612.82653629 Eh
Zero-point correction 0.460638 Eh
Thermal correction to Energy 0.490856 Eh
Thermal correction to Enthalpy 0.491800 Eh
Thermal correction to Gibbs Free Energy 0.395997 Eh
Sum of electronic and zero-point Energies -1612.365898 Eh
Sum of electronic and thermal Energies -1612.335680 Eh
Sum of electronic and thermal Enthalpies -1612.334736 Eh
Sum of electronic and thermal Free Energies -1612.430539 Eh

Spin

S^2

S**2 before annihilation = 8.7690

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4005 0.1568 5.5799 7.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0199 -106.2250 -153.5172 7.9827 4.2309 6.3396

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