GENERAL INFO

Title: Cr_oct_desorbed_2_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198962
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H19CrN5O5
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: -1853.01188179 Eh

Spin

S^2

S**2 before annihilation = 2.0984

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2093 12.2775 20.9636 24.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5167 -184.7810 -270.6745 -0.1296 3.2039 53.5375

JOB |

Energies

Energy Value Units
SCF Done: -1853.01188179 Eh
Zero-point correction 0.430820 Eh
Thermal correction to Energy 0.463414 Eh
Thermal correction to Enthalpy 0.464358 Eh
Thermal correction to Gibbs Free Energy 0.363661 Eh
Sum of electronic and zero-point Energies -1852.581062 Eh
Sum of electronic and thermal Energies -1852.548468 Eh
Sum of electronic and thermal Enthalpies -1852.547524 Eh
Sum of electronic and thermal Free Energies -1852.648220 Eh

Spin

S^2

S**2 before annihilation = 2.0984

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2093 12.2775 20.9637 24.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5168 -184.7810 -270.6745 -0.1296 3.2039 53.5375

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