GENERAL INFO

Title: Cr_31a_28_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199059
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: 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: -1589.68838443 Eh

Spin

S^2

S**2 before annihilation = 0.8016

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1499 4.7436 -0.1314 4.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0969 -160.4997 -218.7002 -5.2984 -3.8646 -1.8797

JOB |

Energies

Energy Value Units
SCF Done: -1589.68838443 Eh
Zero-point correction 0.375941 Eh
Thermal correction to Energy 0.403341 Eh
Thermal correction to Enthalpy 0.404285 Eh
Thermal correction to Gibbs Free Energy 0.316631 Eh
Sum of electronic and zero-point Energies -1589.312443 Eh
Sum of electronic and thermal Energies -1589.285044 Eh
Sum of electronic and thermal Enthalpies -1589.284100 Eh
Sum of electronic and thermal Free Energies -1589.371753 Eh

Spin

S^2

S**2 before annihilation = 0.8016

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1499 4.7435 -0.1314 4.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0969 -160.4997 -218.7001 -5.2984 -3.8646 -1.8797

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