GENERAL INFO

Title: Co_31a_23_oh4_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198914
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H20CoN4O3
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: -1554.32061415 Eh

Spin

S^2

S**2 before annihilation = 0.7609

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4080 15.6205 8.2364 19.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
9.0083 -155.4756 -156.1062 -4.2183 -2.8556 -27.5699

JOB |

Energies

Energy Value Units
SCF Done: -1554.32061415 Eh
Zero-point correction 0.407549 Eh
Thermal correction to Energy 0.434674 Eh
Thermal correction to Enthalpy 0.435618 Eh
Thermal correction to Gibbs Free Energy 0.349960 Eh
Sum of electronic and zero-point Energies -1553.913065 Eh
Sum of electronic and thermal Energies -1553.885940 Eh
Sum of electronic and thermal Enthalpies -1553.884996 Eh
Sum of electronic and thermal Free Energies -1553.970654 Eh

Spin

S^2

S**2 before annihilation = 0.7609

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4080 15.6205 8.2365 19.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
9.0086 -155.4755 -156.1062 -4.2183 -2.8556 -27.5699

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