GENERAL INFO

Title: Cr_32a_33_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199029
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C22H14CrN6O4
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: -1562.60269684 Eh

Spin

S^2

S**2 before annihilation = 0.8093

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3473 10.5078 4.3572 14.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3173 -184.2198 -160.9631 4.6336 -27.9291 -10.3695

JOB |

Energies

Energy Value Units
SCF Done: -1562.60269684 Eh
Zero-point correction 0.337409 Eh
Thermal correction to Energy 0.362911 Eh
Thermal correction to Enthalpy 0.363856 Eh
Thermal correction to Gibbs Free Energy 0.280773 Eh
Sum of electronic and zero-point Energies -1562.265288 Eh
Sum of electronic and thermal Energies -1562.239785 Eh
Sum of electronic and thermal Enthalpies -1562.238841 Eh
Sum of electronic and thermal Free Energies -1562.321924 Eh

Spin

S^2

S**2 before annihilation = 0.8093

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3473 10.5078 4.3572 14.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3173 -184.2198 -160.9631 4.6336 -27.9291 -10.3695

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