GENERAL INFO

Title: Co_31a_5_O_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198895
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: -1612.82334292 Eh

Spin

S^2

S**2 before annihilation = 8.7712

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8332 0.0403 4.9141 6.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4661 -106.8452 -178.8213 2.8770 8.2256 7.1688

JOB |

Energies

Energy Value Units
SCF Done: -1612.82334292 Eh
Zero-point correction 0.460913 Eh
Thermal correction to Energy 0.491199 Eh
Thermal correction to Enthalpy 0.492144 Eh
Thermal correction to Gibbs Free Energy 0.396025 Eh
Sum of electronic and zero-point Energies -1612.362430 Eh
Sum of electronic and thermal Energies -1612.332143 Eh
Sum of electronic and thermal Enthalpies -1612.331199 Eh
Sum of electronic and thermal Free Energies -1612.427318 Eh

Spin

S^2

S**2 before annihilation = 8.7712

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8332 0.0403 4.9141 6.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4660 -106.8452 -178.8213 2.8770 8.2256 7.1688

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