GENERAL INFO

Title: Cr_31a_24_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199063
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H17CrN4O3
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: -1341.34886069 Eh

Spin

S^2

S**2 before annihilation = 0.8165

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3129 11.1606 4.5125 12.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0117 -128.4511 -139.4893 1.0736 -2.5260 -2.6246

JOB |

Energies

Energy Value Units
SCF Done: -1341.34886069 Eh
Zero-point correction 0.350658 Eh
Thermal correction to Energy 0.374663 Eh
Thermal correction to Enthalpy 0.375607 Eh
Thermal correction to Gibbs Free Energy 0.296562 Eh
Sum of electronic and zero-point Energies -1340.998203 Eh
Sum of electronic and thermal Energies -1340.974198 Eh
Sum of electronic and thermal Enthalpies -1340.973254 Eh
Sum of electronic and thermal Free Energies -1341.052299 Eh

Spin

S^2

S**2 before annihilation = 0.8165

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3129 11.1606 4.5125 12.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0117 -128.4511 -139.4893 1.0736 -2.5260 -2.6246

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