GENERAL INFO

Title: Co_3a1_25_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198845
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H16CoN5O5
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: -1681.22211490 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8067 8.6308 -1.2170 8.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2437 -166.4618 -235.5300 2.4981 -32.7611 4.2642

JOB |

Energies

Energy Value Units
SCF Done: -1681.22211490 Eh
Zero-point correction 0.361395 Eh
Thermal correction to Energy 0.388944 Eh
Thermal correction to Enthalpy 0.389888 Eh
Thermal correction to Gibbs Free Energy 0.302787 Eh
Sum of electronic and zero-point Energies -1680.860720 Eh
Sum of electronic and thermal Energies -1680.833171 Eh
Sum of electronic and thermal Enthalpies -1680.832226 Eh
Sum of electronic and thermal Free Energies -1680.919328 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8067 8.6308 -1.2170 8.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2438 -166.4618 -235.5300 2.4981 -32.7611 4.2642

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