GENERAL INFO

Title: Co_3a1_5_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198830
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 2

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: -1612.87025913 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4036 0.2223 7.5434 9.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6025 -109.7165 -149.0288 7.8101 4.4459 7.2640

JOB |

Energies

Energy Value Units
SCF Done: -1612.87025913 Eh
Zero-point correction 0.464821 Eh
Thermal correction to Energy 0.493119 Eh
Thermal correction to Enthalpy 0.494063 Eh
Thermal correction to Gibbs Free Energy 0.405744 Eh
Sum of electronic and zero-point Energies -1612.405438 Eh
Sum of electronic and thermal Energies -1612.377141 Eh
Sum of electronic and thermal Enthalpies -1612.376196 Eh
Sum of electronic and thermal Free Energies -1612.464515 Eh

Spin

S^2

S**2 before annihilation = 0.7566

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4036 0.2223 7.5434 9.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6025 -109.7165 -149.0288 7.8101 4.4459 7.2640

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