GENERAL INFO

Title: Cr_3a1_28_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198988
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H17CrN3O5
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: -1589.88870638 Eh

Spin

S^2

S**2 before annihilation = 2.0733

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1090 3.5998 5.7227 6.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8661 -171.7203 -237.8687 -0.5284 0.9634 23.8565

JOB |

Energies

Energy Value Units
SCF Done: -1589.88870638 Eh
Zero-point correction 0.374574 Eh
Thermal correction to Energy 0.402409 Eh
Thermal correction to Enthalpy 0.403354 Eh
Thermal correction to Gibbs Free Energy 0.313062 Eh
Sum of electronic and zero-point Energies -1589.514133 Eh
Sum of electronic and thermal Energies -1589.486297 Eh
Sum of electronic and thermal Enthalpies -1589.485353 Eh
Sum of electronic and thermal Free Energies -1589.575644 Eh

Spin

S^2

S**2 before annihilation = 2.0733

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1090 3.5998 5.7227 6.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8662 -171.7203 -237.8687 -0.5284 0.9634 23.8565

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