GENERAL INFO

Title: Cr_3a1_20_oh4_HSb-f_3e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199009
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H21CrN5O3
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 3

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: -1665.32751912 Eh

Spin

S^2

S**2 before annihilation = 2.0744

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9529 16.4547 -4.7721 17.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8828 -124.9001 -177.5953 -3.1562 -2.9928 16.2354

JOB |

Energies

Energy Value Units
SCF Done: -1665.32751912 Eh
Zero-point correction 0.441535 Eh
Thermal correction to Energy 0.471450 Eh
Thermal correction to Enthalpy 0.472394 Eh
Thermal correction to Gibbs Free Energy 0.378474 Eh
Sum of electronic and zero-point Energies -1664.885984 Eh
Sum of electronic and thermal Energies -1664.856069 Eh
Sum of electronic and thermal Enthalpies -1664.855125 Eh
Sum of electronic and thermal Free Energies -1664.949045 Eh

Spin

S^2

S**2 before annihilation = 2.0744

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9529 16.4547 -4.7721 17.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8828 -124.9002 -177.5953 -3.1562 -2.9928 16.2354

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