GENERAL INFO

Title: Co_31a_7_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198888
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H21CoN6O3
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: -1817.16626129 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5849 6.4967 14.1332 16.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1522 -185.1848 -226.1492 10.6001 -8.4962 -1.5435

JOB |

Energies

Energy Value Units
SCF Done: -1817.16626129 Eh
Zero-point correction 0.449946 Eh
Thermal correction to Energy 0.481174 Eh
Thermal correction to Enthalpy 0.482119 Eh
Thermal correction to Gibbs Free Energy 0.386998 Eh
Sum of electronic and zero-point Energies -1816.716316 Eh
Sum of electronic and thermal Energies -1816.685087 Eh
Sum of electronic and thermal Enthalpies -1816.684143 Eh
Sum of electronic and thermal Free Energies -1816.779263 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5849 6.4967 14.1332 16.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1523 -185.1848 -226.1492 10.6001 -8.4962 -1.5435

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