GENERAL INFO

Title: Cr_32a_31_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199039
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H17CrN7O
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: 3 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: -1431.21415403 Eh

Spin

S^2

S**2 before annihilation = 0.8114

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4891 -0.0046 -1.5024 6.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9793 -65.4767 -141.7270 -0.0092 -32.4541 -0.0186

JOB |

Energies

Energy Value Units
SCF Done: -1431.21415403 Eh
Zero-point correction 0.373449 Eh
Thermal correction to Energy 0.397907 Eh
Thermal correction to Enthalpy 0.398852 Eh
Thermal correction to Gibbs Free Energy 0.319214 Eh
Sum of electronic and zero-point Energies -1430.840705 Eh
Sum of electronic and thermal Energies -1430.816247 Eh
Sum of electronic and thermal Enthalpies -1430.815303 Eh
Sum of electronic and thermal Free Energies -1430.894940 Eh

Spin

S^2

S**2 before annihilation = 0.8114

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4890 -0.0046 -1.5024 6.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9794 -65.4767 -141.7270 -0.0092 -32.4541 -0.0186

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