GENERAL INFO

Title: Cr_32a_33_oh4_HSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199032
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C22H15CrN6O4
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: -1563.24954870 Eh

Spin

S^2

S**2 before annihilation = 2.8629

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0556 19.4307 7.2375 23.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7396 -169.9652 -164.4263 -6.9116 -28.4642 -15.4910

JOB |

Energies

Energy Value Units
SCF Done: -1563.24954870 Eh
Zero-point correction 0.346263 Eh
Thermal correction to Energy 0.372981 Eh
Thermal correction to Enthalpy 0.373925 Eh
Thermal correction to Gibbs Free Energy 0.288185 Eh
Sum of electronic and zero-point Energies -1562.903286 Eh
Sum of electronic and thermal Energies -1562.876568 Eh
Sum of electronic and thermal Enthalpies -1562.875623 Eh
Sum of electronic and thermal Free Energies -1562.961364 Eh

Spin

S^2

S**2 before annihilation = 2.8629

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0556 19.4307 7.2375 23.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7397 -169.9652 -164.4263 -6.9116 -28.4642 -15.4910

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