GENERAL INFO

Title: Co_31a_23_oh4_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198915
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H20CoN4O3
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: -1554.28654035 Eh

Spin

S^2

S**2 before annihilation = 8.7738

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9869 16.7919 6.3068 23.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
28.3892 -162.3199 -164.9616 -3.9156 -10.7126 -29.6433

JOB |

Energies

Energy Value Units
SCF Done: -1554.28654035 Eh
Zero-point correction 0.404119 Eh
Thermal correction to Energy 0.432603 Eh
Thermal correction to Enthalpy 0.433547 Eh
Thermal correction to Gibbs Free Energy 0.342829 Eh
Sum of electronic and zero-point Energies -1553.882421 Eh
Sum of electronic and thermal Energies -1553.853938 Eh
Sum of electronic and thermal Enthalpies -1553.852993 Eh
Sum of electronic and thermal Free Energies -1553.943712 Eh

Spin

S^2

S**2 before annihilation = 8.7738

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9869 16.7919 6.3068 23.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
28.3892 -162.3199 -164.9616 -3.9156 -10.7126 -29.6433

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