GENERAL INFO

Title: Cr_oct_desorbed_5_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198952
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C26H18CrN4O5
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 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: -1683.34389390 Eh

Spin

S^2

S**2 before annihilation = 2.0971

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0213 -6.9637 22.5992 23.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8868 -254.3957 -178.6819 13.9175 -17.5970 45.0386

JOB |

Energies

Energy Value Units
SCF Done: -1683.34389390 Eh
Zero-point correction 0.396325 Eh
Thermal correction to Energy 0.426497 Eh
Thermal correction to Enthalpy 0.427441 Eh
Thermal correction to Gibbs Free Energy 0.331681 Eh
Sum of electronic and zero-point Energies -1682.947569 Eh
Sum of electronic and thermal Energies -1682.917397 Eh
Sum of electronic and thermal Enthalpies -1682.916453 Eh
Sum of electronic and thermal Free Energies -1683.012213 Eh

Spin

S^2

S**2 before annihilation = 2.0971

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0213 -6.9637 22.5992 23.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8868 -254.3958 -178.6819 13.9175 -17.5970 45.0386

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