GENERAL INFO

Title: Cr_31a_29_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199057
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H15CrN3O5
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 3

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: -1436.22215657 Eh

Spin

S^2

S**2 before annihilation = 2.1021

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3910 9.9901 -3.6392 11.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8730 -158.7276 -220.3762 -1.6382 6.3634 -6.2412

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Energies

Energy Value Units
SCF Done: -1436.22215657 Eh
Zero-point correction 0.327221 Eh
Thermal correction to Energy 0.352737 Eh
Thermal correction to Enthalpy 0.353681 Eh
Thermal correction to Gibbs Free Energy 0.268169 Eh
Sum of electronic and zero-point Energies -1435.894935 Eh
Sum of electronic and thermal Energies -1435.869420 Eh
Sum of electronic and thermal Enthalpies -1435.868476 Eh
Sum of electronic and thermal Free Energies -1435.953988 Eh

Spin

S^2

S**2 before annihilation = 2.1021

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3910 9.9901 -3.6392 11.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8730 -158.7276 -220.3762 -1.6382 6.3634 -6.2412

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