GENERAL INFO

Title: Cr_31a_9_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199044
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C26H19CrN5O3
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: -1588.18018846 Eh

Spin

S^2

S**2 before annihilation = 2.0828

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7279 6.2501 15.1079 16.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5741 -192.1332 -205.7670 -2.4906 2.8870 -2.2894

JOB |

Energies

Energy Value Units
SCF Done: -1588.18018846 Eh
Zero-point correction 0.404814 Eh
Thermal correction to Energy 0.433270 Eh
Thermal correction to Enthalpy 0.434214 Eh
Thermal correction to Gibbs Free Energy 0.343356 Eh
Sum of electronic and zero-point Energies -1587.775375 Eh
Sum of electronic and thermal Energies -1587.746918 Eh
Sum of electronic and thermal Enthalpies -1587.745974 Eh
Sum of electronic and thermal Free Energies -1587.836833 Eh

Spin

S^2

S**2 before annihilation = 2.0828

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7279 6.2501 15.1079 16.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5741 -192.1332 -205.7670 -2.4906 2.8870 -2.2894

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