GENERAL INFO

Title: Co_31a_6_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198891
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H21CoN5O
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 2

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: -1459.20391787 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1544 0.8300 6.3422 6.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7039 -84.4591 -158.4679 3.1606 -1.1544 -4.9822

JOB |

Energies

Energy Value Units
SCF Done: -1459.20391787 Eh
Zero-point correction 0.418227 Eh
Thermal correction to Energy 0.444044 Eh
Thermal correction to Enthalpy 0.444988 Eh
Thermal correction to Gibbs Free Energy 0.361842 Eh
Sum of electronic and zero-point Energies -1458.785691 Eh
Sum of electronic and thermal Energies -1458.759874 Eh
Sum of electronic and thermal Enthalpies -1458.758930 Eh
Sum of electronic and thermal Free Energies -1458.842076 Eh

Spin

S^2

S**2 before annihilation = 0.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1544 0.8300 6.3422 6.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7039 -84.4591 -158.4679 3.1606 -1.1544 -4.9822

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