GENERAL INFO

Title: Cr_3a1_23_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199000
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: -1495.21894895 Eh

Spin

S^2

S**2 before annihilation = 2.0821

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2203 13.4348 7.8051 17.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6870 -170.7194 -156.0921 1.8441 2.9424 8.8066

JOB |

Energies

Energy Value Units
SCF Done: -1495.21894895 Eh
Zero-point correction 0.395617 Eh
Thermal correction to Energy 0.422900 Eh
Thermal correction to Enthalpy 0.423844 Eh
Thermal correction to Gibbs Free Energy 0.335453 Eh
Sum of electronic and zero-point Energies -1494.823332 Eh
Sum of electronic and thermal Energies -1494.796049 Eh
Sum of electronic and thermal Enthalpies -1494.795105 Eh
Sum of electronic and thermal Free Energies -1494.883496 Eh

Spin

S^2

S**2 before annihilation = 2.0821

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2202 13.4348 7.8051 17.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6870 -170.7194 -156.0921 1.8441 2.9424 8.8066

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