GENERAL INFO

Title: Cr_3a1_9_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198974
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C26H19CrN5O3
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: -1588.17961210 Eh

Spin

S^2

S**2 before annihilation = 2.0763

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0887 7.2015 -11.0750 13.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4646 -179.3627 -204.4197 12.8380 -2.3757 -12.1506

JOB |

Energies

Energy Value Units
SCF Done: -1588.17961210 Eh
Zero-point correction 0.404489 Eh
Thermal correction to Energy 0.433046 Eh
Thermal correction to Enthalpy 0.433991 Eh
Thermal correction to Gibbs Free Energy 0.342799 Eh
Sum of electronic and zero-point Energies -1587.775123 Eh
Sum of electronic and thermal Energies -1587.746566 Eh
Sum of electronic and thermal Enthalpies -1587.745622 Eh
Sum of electronic and thermal Free Energies -1587.836813 Eh

Spin

S^2

S**2 before annihilation = 2.0763

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0887 7.2015 -11.0750 13.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4646 -179.3627 -204.4197 12.8380 -2.3757 -12.1506

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