GENERAL INFO

Title: Cr_oct_desorbed_6_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198949
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C22H16CrN4O5
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: -1529.68396990 Eh

Spin

S^2

S**2 before annihilation = 2.0943

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0141 -12.5639 21.0840 24.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9452 -235.1318 -164.0062 -17.7099 0.3998 7.8435

JOB |

Energies

Energy Value Units
SCF Done: -1529.68396990 Eh
Zero-point correction 0.349960 Eh
Thermal correction to Energy 0.377347 Eh
Thermal correction to Enthalpy 0.378291 Eh
Thermal correction to Gibbs Free Energy 0.289835 Eh
Sum of electronic and zero-point Energies -1529.334010 Eh
Sum of electronic and thermal Energies -1529.306623 Eh
Sum of electronic and thermal Enthalpies -1529.305679 Eh
Sum of electronic and thermal Free Energies -1529.394134 Eh

Spin

S^2

S**2 before annihilation = 2.0943

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0141 -12.5639 21.0840 24.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9452 -235.1318 -164.0062 -17.7099 0.3998 7.8435

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