GENERAL INFO

Title: Cr_31a_23_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199067
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H19CrN4O3
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: -1495.21367068 Eh

Spin

S^2

S**2 before annihilation = 2.1063

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4948 13.4832 10.2890 17.8284

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9191 -171.2471 -179.3849 -2.3746 -4.1841 -14.8609

JOB |

Energies

Energy Value Units
SCF Done: -1495.21367068 Eh
Zero-point correction 0.395767 Eh
Thermal correction to Energy 0.422975 Eh
Thermal correction to Enthalpy 0.423919 Eh
Thermal correction to Gibbs Free Energy 0.336149 Eh
Sum of electronic and zero-point Energies -1494.817904 Eh
Sum of electronic and thermal Energies -1494.790696 Eh
Sum of electronic and thermal Enthalpies -1494.789752 Eh
Sum of electronic and thermal Free Energies -1494.877521 Eh

Spin

S^2

S**2 before annihilation = 2.1063

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4948 13.4832 10.2890 17.8284

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9191 -171.2471 -179.3849 -2.3746 -4.1841 -14.8609

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