GENERAL INFO

Title: Cr_oct_desorbed_6_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198948
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C22H17CrN4O5
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 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: -1530.33789547 Eh

Spin

S^2

S**2 before annihilation = 3.7767

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4573 -9.3725 22.3612 24.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0741 -218.4854 -170.9587 -48.7251 -2.3050 2.4723

JOB |

Energies

Energy Value Units
SCF Done: -1530.33789547 Eh
Zero-point correction 0.360809 Eh
Thermal correction to Energy 0.388524 Eh
Thermal correction to Enthalpy 0.389468 Eh
Thermal correction to Gibbs Free Energy 0.301071 Eh
Sum of electronic and zero-point Energies -1529.977087 Eh
Sum of electronic and thermal Energies -1529.949371 Eh
Sum of electronic and thermal Enthalpies -1529.948427 Eh
Sum of electronic and thermal Free Energies -1530.036825 Eh

Spin

S^2

S**2 before annihilation = 3.7767

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4573 -9.3725 22.3611 24.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0741 -218.4854 -170.9587 -48.7250 -2.3050 2.4723

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