GENERAL INFO

Title: Co_31a_2_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198922
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C32H25CoN6O
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: -1783.20439931 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4965 2.4752 0.3215 6.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1966 -163.4896 -133.4916 38.3557 -15.4690 13.0349

JOB |

Energies

Energy Value Units
SCF Done: -1783.20439931 Eh
Zero-point correction 0.510514 Eh
Thermal correction to Energy 0.541935 Eh
Thermal correction to Enthalpy 0.542879 Eh
Thermal correction to Gibbs Free Energy 0.448697 Eh
Sum of electronic and zero-point Energies -1782.693886 Eh
Sum of electronic and thermal Energies -1782.662465 Eh
Sum of electronic and thermal Enthalpies -1782.661521 Eh
Sum of electronic and thermal Free Energies -1782.755703 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4965 2.4752 0.3215 6.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1966 -163.4896 -133.4916 38.3557 -15.4690 13.0349

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