GENERAL INFO

Title: Cr_31a_28_oh4_HSbb-b_3e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199061
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H18CrN3O5
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: 1 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: -1590.33015543 Eh

Spin

S^2

S**2 before annihilation = 2.0655

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1657 2.6223 -0.0246 2.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4241 -142.0070 -225.0228 12.9974 -10.3403 5.3754

JOB |

Energies

Energy Value Units
SCF Done: -1590.33015543 Eh
Zero-point correction 0.387018 Eh
Thermal correction to Energy 0.414744 Eh
Thermal correction to Enthalpy 0.415688 Eh
Thermal correction to Gibbs Free Energy 0.327063 Eh
Sum of electronic and zero-point Energies -1589.943138 Eh
Sum of electronic and thermal Energies -1589.915411 Eh
Sum of electronic and thermal Enthalpies -1589.914467 Eh
Sum of electronic and thermal Free Energies -1590.003092 Eh

Spin

S^2

S**2 before annihilation = 2.0655

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1657 2.6223 -0.0246 2.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4241 -142.0071 -225.0228 12.9974 -10.3403 5.3754

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