GENERAL INFO

Title: Cr_32a_31_O6-f_3e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199040
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H17CrN7O
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: 4 1

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: -1430.91965962 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5507 1.1158 -2.8827 13.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.8124 -17.1904 -133.0543 1.7402 -35.2443 2.5725

JOB |

Energies

Energy Value Units
SCF Done: -1430.91965962 Eh
Zero-point correction 0.371253 Eh
Thermal correction to Energy 0.396263 Eh
Thermal correction to Enthalpy 0.397208 Eh
Thermal correction to Gibbs Free Energy 0.316423 Eh
Sum of electronic and zero-point Energies -1430.548407 Eh
Sum of electronic and thermal Energies -1430.523396 Eh
Sum of electronic and thermal Enthalpies -1430.522452 Eh
Sum of electronic and thermal Free Energies -1430.603237 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5507 1.1158 -2.8827 13.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.8124 -17.1904 -133.0543 1.7402 -35.2443 2.5725

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