GENERAL INFO

Title: Cr_3a1_29_OH_HSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198985
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H16CrN3O5
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 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: -1436.87797380 Eh

Spin

S^2

S**2 before annihilation = 3.7738

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9148 4.1347 2.2424 5.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1706 -155.0076 -218.4756 -15.6438 17.2238 10.7484

JOB |

Energies

Energy Value Units
SCF Done: -1436.87797380 Eh
Zero-point correction 0.337598 Eh
Thermal correction to Energy 0.363842 Eh
Thermal correction to Enthalpy 0.364786 Eh
Thermal correction to Gibbs Free Energy 0.277776 Eh
Sum of electronic and zero-point Energies -1436.540376 Eh
Sum of electronic and thermal Energies -1436.514132 Eh
Sum of electronic and thermal Enthalpies -1436.513188 Eh
Sum of electronic and thermal Free Energies -1436.600197 Eh

Spin

S^2

S**2 before annihilation = 3.7738

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9148 4.1347 2.2424 5.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1707 -155.0076 -218.4756 -15.6438 17.2238 10.7484

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