GENERAL INFO

Title: Co_31a_9_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198884
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C26H20CoN5O3
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 1

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: -1647.49671657 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5907 4.6655 11.9980 12.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2605 -196.8840 -189.2258 5.5314 8.0754 0.7116

JOB |

Energies

Energy Value Units
SCF Done: -1647.49671657 Eh
Zero-point correction 0.416199 Eh
Thermal correction to Energy 0.444815 Eh
Thermal correction to Enthalpy 0.445759 Eh
Thermal correction to Gibbs Free Energy 0.356806 Eh
Sum of electronic and zero-point Energies -1647.080518 Eh
Sum of electronic and thermal Energies -1647.051902 Eh
Sum of electronic and thermal Enthalpies -1647.050957 Eh
Sum of electronic and thermal Free Energies -1647.139911 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5907 4.6655 11.9980 12.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2605 -196.8840 -189.2258 5.5314 8.0754 0.7116

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