GENERAL INFO

Title: Cr_32a_34_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199026
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C19H14CrN6O3
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 4

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: -1373.09318278 Eh

Spin

S^2

S**2 before annihilation = 3.7753

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2054 17.0924 9.0003 19.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2851 -157.2620 -147.4864 14.6321 37.6733 -21.3223

JOB |

Energies

Energy Value Units
SCF Done: -1373.09318278 Eh
Zero-point correction 0.313463 Eh
Thermal correction to Energy 0.337306 Eh
Thermal correction to Enthalpy 0.338250 Eh
Thermal correction to Gibbs Free Energy 0.258670 Eh
Sum of electronic and zero-point Energies -1372.779719 Eh
Sum of electronic and thermal Energies -1372.755877 Eh
Sum of electronic and thermal Enthalpies -1372.754932 Eh
Sum of electronic and thermal Free Energies -1372.834512 Eh

Spin

S^2

S**2 before annihilation = 3.7753

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2054 17.0924 9.0003 19.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2851 -157.2620 -147.4864 14.6321 37.6733 -21.3223

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