GENERAL INFO

Title: Cr_3a1_27_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198990
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H14CrN4O5
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: -1452.23890263 Eh

Spin

S^2

S**2 before annihilation = 2.0727

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8909 4.8155 -5.6293 8.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1856 -158.6655 -217.8252 13.9502 9.0354 -17.6807

JOB |

Energies

Energy Value Units
SCF Done: -1452.23890263 Eh
Zero-point correction 0.315211 Eh
Thermal correction to Energy 0.340363 Eh
Thermal correction to Enthalpy 0.341307 Eh
Thermal correction to Gibbs Free Energy 0.257206 Eh
Sum of electronic and zero-point Energies -1451.923692 Eh
Sum of electronic and thermal Energies -1451.898540 Eh
Sum of electronic and thermal Enthalpies -1451.897595 Eh
Sum of electronic and thermal Free Energies -1451.981696 Eh

Spin

S^2

S**2 before annihilation = 2.0727

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8909 4.8155 -5.6293 8.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1856 -158.6655 -217.8252 13.9502 9.0354 -17.6807

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