GENERAL INFO

Title: Cr_oct_desorbed_1_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198966
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H18CrN6O5
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 2

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: -1868.82267847 Eh

Spin

S^2

S**2 before annihilation = 0.8282

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4577 -3.4372 20.9974 22.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9982 -240.6766 -189.3135 -25.3248 14.1837 31.5985

JOB |

Energies

Energy Value Units
SCF Done: -1868.82267847 Eh
Zero-point correction 0.419044 Eh
Thermal correction to Energy 0.451297 Eh
Thermal correction to Enthalpy 0.452241 Eh
Thermal correction to Gibbs Free Energy 0.353096 Eh
Sum of electronic and zero-point Energies -1868.403635 Eh
Sum of electronic and thermal Energies -1868.371382 Eh
Sum of electronic and thermal Enthalpies -1868.370437 Eh
Sum of electronic and thermal Free Energies -1868.469583 Eh

Spin

S^2

S**2 before annihilation = 0.8282

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4577 -3.4372 20.9974 22.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9982 -240.6766 -189.3135 -25.3248 14.1837 31.5985

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