GENERAL INFO

Title: Co_31a_22_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198916
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H22CoN4O3
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: 1 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: -1708.20582744 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2990 0.6904 16.0710 17.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7471 -167.1213 -203.0162 19.0393 -11.5293 -5.2300

JOB |

Energies

Energy Value Units
SCF Done: -1708.20582744 Eh
Zero-point correction 0.454699 Eh
Thermal correction to Energy 0.484372 Eh
Thermal correction to Enthalpy 0.485316 Eh
Thermal correction to Gibbs Free Energy 0.394339 Eh
Sum of electronic and zero-point Energies -1707.751128 Eh
Sum of electronic and thermal Energies -1707.721456 Eh
Sum of electronic and thermal Enthalpies -1707.720512 Eh
Sum of electronic and thermal Free Energies -1707.811489 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2990 0.6904 16.0710 17.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7471 -167.1213 -203.0163 19.0393 -11.5293 -5.2300

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