GENERAL INFO

Title: Cr_32a_35_oh4_HSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199025
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C15H10CrN5O5
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 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: -1313.88608894 Eh

Spin

S^2

S**2 before annihilation = 2.0568

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1331 -0.0171 2.2935 2.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6297 -99.5967 -192.3304 31.2528 17.4884 -1.7810

JOB |

Energies

Energy Value Units
SCF Done: -1313.88608894 Eh
Zero-point correction 0.247742 Eh
Thermal correction to Energy 0.268721 Eh
Thermal correction to Enthalpy 0.269665 Eh
Thermal correction to Gibbs Free Energy 0.197081 Eh
Sum of electronic and zero-point Energies -1313.638347 Eh
Sum of electronic and thermal Energies -1313.617368 Eh
Sum of electronic and thermal Enthalpies -1313.616424 Eh
Sum of electronic and thermal Free Energies -1313.689008 Eh

Spin

S^2

S**2 before annihilation = 2.0568

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1331 -0.0171 2.2935 2.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6297 -99.5967 -192.3303 31.2528 17.4884 -1.7810

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