GENERAL INFO

Title: Cr_3a1_24_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198997
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H18CrN4O3
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 4

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: -1342.20834296 Eh

Spin

S^2

S**2 before annihilation = 3.7742

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0674 16.9945 3.6168 17.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3059 -149.4548 -141.4523 0.3902 5.6881 18.7322

JOB |

Energies

Energy Value Units
SCF Done: -1342.20834296 Eh
Zero-point correction 0.358769 Eh
Thermal correction to Energy 0.384325 Eh
Thermal correction to Enthalpy 0.385269 Eh
Thermal correction to Gibbs Free Energy 0.300951 Eh
Sum of electronic and zero-point Energies -1341.849574 Eh
Sum of electronic and thermal Energies -1341.824018 Eh
Sum of electronic and thermal Enthalpies -1341.823074 Eh
Sum of electronic and thermal Free Energies -1341.907392 Eh

Spin

S^2

S**2 before annihilation = 3.7742

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0674 16.9945 3.6168 17.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3059 -149.4547 -141.4523 0.3902 5.6881 18.7322

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