GENERAL INFO

Title: Cr_oct_desorbed_3_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198958
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H17CrN5O5
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: -1699.35480266 Eh

Spin

S^2

S**2 before annihilation = 2.0931

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0854 -6.2850 22.0286 25.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4460 -243.4896 -185.4963 -43.1429 15.0856 10.8517

JOB |

Energies

Energy Value Units
SCF Done: -1699.35480266 Eh
Zero-point correction 0.383724 Eh
Thermal correction to Energy 0.413786 Eh
Thermal correction to Enthalpy 0.414730 Eh
Thermal correction to Gibbs Free Energy 0.319509 Eh
Sum of electronic and zero-point Energies -1698.971079 Eh
Sum of electronic and thermal Energies -1698.941017 Eh
Sum of electronic and thermal Enthalpies -1698.940073 Eh
Sum of electronic and thermal Free Energies -1699.035294 Eh

Spin

S^2

S**2 before annihilation = 2.0931

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0854 -6.2850 22.0286 25.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4460 -243.4896 -185.4963 -43.1429 15.0856 10.8517

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