GENERAL INFO

Title: Cr_3a1_19_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199011
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H19CrN6O3
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: 2 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: -1680.69034448 Eh

Spin

S^2

S**2 before annihilation = 0.8172

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 19.3073 -1.6438 19.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5828 -126.6865 -177.5963 0.0022 0.0034 14.7701

JOB |

Energies

Energy Value Units
SCF Done: -1680.69034448 Eh
Zero-point correction 0.417766 Eh
Thermal correction to Energy 0.446490 Eh
Thermal correction to Enthalpy 0.447434 Eh
Thermal correction to Gibbs Free Energy 0.356863 Eh
Sum of electronic and zero-point Energies -1680.272578 Eh
Sum of electronic and thermal Energies -1680.243854 Eh
Sum of electronic and thermal Enthalpies -1680.242910 Eh
Sum of electronic and thermal Free Energies -1680.333482 Eh

Spin

S^2

S**2 before annihilation = 0.8172

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 19.3073 -1.6438 19.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5828 -126.6865 -177.5963 0.0022 0.0034 14.7701

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