GENERAL INFO

Title: Cr_41a_3_O5-cartesian
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198970
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H17CrN5O
Calculation type: Geometry optimization Structure
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

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: -1398.22289244 Eh

Spin

S^2

S**2 before annihilation = 1.9495

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 -0.0104 8.5650 8.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8572 -115.9217 -179.9180 -2.1037 0.0041 0.0200

JOB |

Energies

Energy Value Units
SCF Done: -1398.22289244 Eh
Zero-point correction 0.365890 Eh
Thermal correction to Energy 0.390772 Eh
Thermal correction to Enthalpy 0.391717 Eh
Thermal correction to Gibbs Free Energy 0.311322 Eh
Sum of electronic and zero-point Energies -1397.857002 Eh
Sum of electronic and thermal Energies -1397.832120 Eh
Sum of electronic and thermal Enthalpies -1397.831176 Eh
Sum of electronic and thermal Free Energies -1397.911571 Eh

Spin

S^2

S**2 before annihilation = 1.9495

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 -0.0104 8.5650 8.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8572 -115.9217 -179.9180 -2.1037 0.0041 0.0200

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