GENERAL INFO

Title: Co_31a_15_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198935
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H20CoN5O4
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: -1760.88890944 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6254 9.1381 13.3883 16.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0666 -232.2553 -196.0124 -3.0678 -12.6417 -7.3870

JOB |

Energies

Energy Value Units
SCF Done: -1760.88890944 Eh
Zero-point correction 0.427028 Eh
Thermal correction to Energy 0.457051 Eh
Thermal correction to Enthalpy 0.457995 Eh
Thermal correction to Gibbs Free Energy 0.366027 Eh
Sum of electronic and zero-point Energies -1760.461881 Eh
Sum of electronic and thermal Energies -1760.431859 Eh
Sum of electronic and thermal Enthalpies -1760.430915 Eh
Sum of electronic and thermal Free Energies -1760.522882 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6254 9.1381 13.3883 16.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0666 -232.2553 -196.0124 -3.0677 -12.6417 -7.3870

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