GENERAL INFO

Title: Co_31a_4_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198896
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C33H26CoN5O
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 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: -1767.19797718 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5571 -1.3793 0.8224 7.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6350 -160.9425 -137.1025 27.7147 18.0877 -12.3328

JOB |

Energies

Energy Value Units
SCF Done: -1767.19797718 Eh
Zero-point correction 0.522772 Eh
Thermal correction to Energy 0.554508 Eh
Thermal correction to Enthalpy 0.555452 Eh
Thermal correction to Gibbs Free Energy 0.460003 Eh
Sum of electronic and zero-point Energies -1766.675206 Eh
Sum of electronic and thermal Energies -1766.643470 Eh
Sum of electronic and thermal Enthalpies -1766.642525 Eh
Sum of electronic and thermal Free Energies -1766.737974 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5571 -1.3793 0.8224 7.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6349 -160.9424 -137.1025 27.7147 18.0877 -12.3328

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