GENERAL INFO

Title: Cr_32a_35_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199021
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C15H9CrN5O5
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 2

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: -1313.24953407 Eh

Spin

S^2

S**2 before annihilation = 0.7952

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0506 1.4770 -0.1625 3.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5353 -109.9934 -190.2301 28.4925 -2.0796 -6.0333

JOB |

Energies

Energy Value Units
SCF Done: -1313.24953407 Eh
Zero-point correction 0.237466 Eh
Thermal correction to Energy 0.257821 Eh
Thermal correction to Enthalpy 0.258765 Eh
Thermal correction to Gibbs Free Energy 0.187262 Eh
Sum of electronic and zero-point Energies -1313.012068 Eh
Sum of electronic and thermal Energies -1312.991713 Eh
Sum of electronic and thermal Enthalpies -1312.990769 Eh
Sum of electronic and thermal Free Energies -1313.062272 Eh

Spin

S^2

S**2 before annihilation = 0.7952

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0506 1.4770 -0.1625 3.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5353 -109.9934 -190.2300 28.4925 -2.0796 -6.0333

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